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ASINEX-ZINC00333001

 MMsINC code: MMs00119890
Type: Ionized
Formula: C11H9N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C11H10N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=19.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.205 g/mol  logS: -3.07279  SlogP: 0.74862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616139  Sterimol/B1: 2.12687  Sterimol/B2: 2.52054  Sterimol/B3: 3.51699
  Sterimol/B4: 3.96376  Sterimol/L: 13.9985 
 
 Surface and Volume Properties
  Accessible surface: 405.868  Positive charged surface: 201.993  Negative charged surface: 203.875  Volume: 189.75
  Hydrophobic surface: 247.939  Hydrophilic surface: 157.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00119889
ASINEX-ZINC00333001