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NCID-ZINC05410843

 MMsINC code: MMs02460067
Type: Neutral
Formula: C9H9N5O
SMILES:   O=C1N(N=C(C)C)C=Nc2nccnc12
InChI:   InChI=1/C9H9N5O/c1-6(2)13-14-5-12-8-7(9(14)15)10-3-4-11-8/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.205 g/mol  logS: -0.4824  SlogP: 0.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607387  Sterimol/B1: 2.29169  Sterimol/B2: 2.71266  Sterimol/B3: 3.92211
  Sterimol/B4: 4.76285  Sterimol/L: 12.9407 
 
 Surface and Volume Properties
  Accessible surface: 390.017  Positive charged surface: 258.028  Negative charged surface: 131.989  Volume: 184.875
  Hydrophobic surface: 253.02  Hydrophilic surface: 136.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.