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ASINEX-ZINC02559736

 MMsINC code: MMs00274813
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1cn(nc1)Cc1ccccc1
InChI:   InChI=1/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=35.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.45223  SlogP: 1.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124554  Sterimol/B1: 2.24109  Sterimol/B2: 3.58259  Sterimol/B3: 3.78678
  Sterimol/B4: 4.95675  Sterimol/L: 13.2514 
 
 Surface and Volume Properties
  Accessible surface: 414.998  Positive charged surface: 248.669  Negative charged surface: 166.329  Volume: 193.875
  Hydrophobic surface: 280.404  Hydrophilic surface: 134.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00274814
ASINEX-ZINC02559736