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PUBCHEM-ZINC05764886

 MMsINC code: MMs03378411
Type: Neutral
Formula: C10H16N3O7P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(=O)C
InChI:   InChI=1/C10H16N3O7P/c1-21(17,18)19-4-5-7(14)8(15)9(20-5)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H2,11,12,16)/t5-,7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.226 g/mol  logS: 0.04939  SlogP: -2.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960334  Sterimol/B1: 2.19401  Sterimol/B2: 3.34201  Sterimol/B3: 4.19061
  Sterimol/B4: 8.23061  Sterimol/L: 14.803 
 
 Surface and Volume Properties
  Accessible surface: 531.318  Positive charged surface: 342.05  Negative charged surface: 189.267  Volume: 256.75
  Hydrophobic surface: 212.156  Hydrophilic surface: 319.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.