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NCID-ZINC05083121

 MMsINC code: MMs02438242
Type: Neutral
Formula: C18H24N5O12P
SMILES:   P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(N2C=CC(=O)NC2=O)CC1
O)(O)=O
InChI:   InChI=1/C18H24N5O12P/c19-11-1-3-23(17(28)20-11)16-15(14(27)9(6-24)34-16)35-36(30,31)32-7-10-8(25)5-13(33-10)22-4-2-12(26)21-18(22)29/h1-4,8-10,13-16,24-25,27H,5-7H2,(H,30,31)(H2,19,20,28)(H,21,26,29)/t8-,9+,10-,13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.387 g/mol  logS: -1.09313  SlogP: -3.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842558  Sterimol/B1: 3.47978  Sterimol/B2: 4.21659  Sterimol/B3: 4.96791
  Sterimol/B4: 8.29036  Sterimol/L: 16.7647 
 
 Surface and Volume Properties
  Accessible surface: 762.837  Positive charged surface: 488.022  Negative charged surface: 274.815  Volume: 415
  Hydrophobic surface: 304.641  Hydrophilic surface: 458.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02438243
NCID-ZINC05083121