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NCID-ZINC05085612

 MMsINC code: MMs02438953
Type: Neutral
Formula: C14H17N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(OC)=O
InChI:   InChI=1/C14H17N5O5/c1-14(2)23-7-8(24-14)12(22-9(7)13(20)21-3)19-5-18-6-10(15)16-4-17-11(6)19/h4-5,7-9,12H,1-3H3,(H2,15,16,17)/t7-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.32 g/mol  logS: -3.12297  SlogP: 0.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822771  Sterimol/B1: 2.38389  Sterimol/B2: 2.63246  Sterimol/B3: 4.32336
  Sterimol/B4: 8.39942  Sterimol/L: 15.7442 
 
 Surface and Volume Properties
  Accessible surface: 565.811  Positive charged surface: 426.569  Negative charged surface: 139.242  Volume: 290.125
  Hydrophobic surface: 302.43  Hydrophilic surface: 263.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.