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IBS-ZINC00552298

 MMsINC code: MMs01754461
Type: Neutral
Formula: C13H11NO2
SMILES:   Oc1cc(O)ccc1\C=N\c1ccccc1
InChI:   InChI=1/C13H11NO2/c15-12-7-6-10(13(16)8-12)9-14-11-4-2-1-3-5-11/h1-9,15-16H/b14-9+

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Potential Energy
Epot(MMFF94)=57.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -2.58572  SlogP: 2.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255389  Sterimol/B1: 2.67176  Sterimol/B2: 2.67321  Sterimol/B3: 3.58266
  Sterimol/B4: 3.99247  Sterimol/L: 14.7747 
 
 Surface and Volume Properties
  Accessible surface: 436.742  Positive charged surface: 255.891  Negative charged surface: 180.851  Volume: 209.375
  Hydrophobic surface: 334.968  Hydrophilic surface: 101.774
 
 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: no related molecules available.