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ASINEX-ZINC03883022

 MMsINC code: MMs00291786
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C11H10N2O2/c1-7-9(8-5-3-2-4-6-8)12-13-10(7)11(14)15/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=29.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.49889  SlogP: 2.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304625  Sterimol/B1: 2.09385  Sterimol/B2: 2.1041  Sterimol/B3: 3.07021
  Sterimol/B4: 5.55315  Sterimol/L: 13.5411 
 
 Surface and Volume Properties
  Accessible surface: 396.801  Positive charged surface: 222.264  Negative charged surface: 174.537  Volume: 190.5
  Hydrophobic surface: 239.351  Hydrophilic surface: 157.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00291787
ASINEX-ZINC03883022