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ASINEX-ZINC04998494

 MMsINC code: MMs00427697
Type: Ionized
Formula: C12H11N2O2-
SMILES:   O=C([O-])c1cn(nc1C)Cc1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=40.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.232 g/mol  logS: -2.02607  SlogP: 0.86972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139968  Sterimol/B1: 2.4653  Sterimol/B2: 3.17935  Sterimol/B3: 4.04688
  Sterimol/B4: 6.12363  Sterimol/L: 12.257 
 
 Surface and Volume Properties
  Accessible surface: 431.504  Positive charged surface: 234.622  Negative charged surface: 196.882  Volume: 207.25
  Hydrophobic surface: 307.452  Hydrophilic surface: 124.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00427696
ASINEX-ZINC04998494