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ASINEX-ZINC00291837

 MMsINC code: MMs00110904
Type: Neutral
Formula: C12H9N3O
SMILES:   o1nc2c(n1)cccc2Nc1ccccc1
InChI:   InChI=1/C12H9N3O/c1-2-5-9(6-3-1)13-10-7-4-8-11-12(10)15-16-14-11/h1-8,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.224 g/mol  logS: -3.45985  SlogP: 2.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047634  Sterimol/B1: 2.75186  Sterimol/B2: 2.79652  Sterimol/B3: 3.73198
  Sterimol/B4: 4.51049  Sterimol/L: 12.8587 
 
 Surface and Volume Properties
  Accessible surface: 397.528  Positive charged surface: 215.692  Negative charged surface: 181.835  Volume: 194.625
  Hydrophobic surface: 282.296  Hydrophilic surface: 115.232
 
 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.