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ASINEX-ZINC00176915

 MMsINC code: MMs00085236
Type: Neutral
Formula: C12H9N3O2
SMILES:   o1c(nnc1-c1occc1)-c1cc(N)ccc1
InChI:   InChI=1/C12H9N3O2/c13-9-4-1-3-8(7-9)11-14-15-12(17-11)10-5-2-6-16-10/h1-7H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -5.3259  SlogP: 2.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27736e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09918  Sterimol/B3: 2.54394
  Sterimol/B4: 5.4467  Sterimol/L: 15.3439 
 
 Surface and Volume Properties
  Accessible surface: 439.891  Positive charged surface: 225.533  Negative charged surface: 214.358  Volume: 208
  Hydrophobic surface: 301.227  Hydrophilic surface: 138.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.