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ASINEX-ZINC00215383

 MMsINC code: MMs00093542
Type: Neutral
Formula: C14H12N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)Cc1ccccc1)N
InChI:   InChI=1/C14H12N4O2/c15-14-16-13(11-7-4-8-20-11)17-18(14)12(19)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.6698  SlogP: 2.00317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497865  Sterimol/B1: 3.61728  Sterimol/B2: 3.61751  Sterimol/B3: 4.02722
  Sterimol/B4: 5.73631  Sterimol/L: 16.9418 
 
 Surface and Volume Properties
  Accessible surface: 510.382  Positive charged surface: 291.035  Negative charged surface: 219.347  Volume: 251
  Hydrophobic surface: 366.393  Hydrophilic surface: 143.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.