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ASINEX-ZINC00432229

 MMsINC code: MMs00134662
Type: Neutral
Formula: C9H11N3O
SMILES:   OCc1nc2cc(N)ccc2n1C
InChI:   InChI=1/C9H11N3O/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13/h2-4,13H,5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.02231  SlogP: 1.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284502  Sterimol/B1: 2.25455  Sterimol/B2: 2.29758  Sterimol/B3: 2.89559
  Sterimol/B4: 5.62537  Sterimol/L: 12.0796 
 
 Surface and Volume Properties
  Accessible surface: 376.56  Positive charged surface: 271.749  Negative charged surface: 104.812  Volume: 170.125
  Hydrophobic surface: 225.274  Hydrophilic surface: 151.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.