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ASINEX-ZINC00195179

 MMsINC code: MMs00089858
Type: Ionized
Formula: C13H10NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C13H11NO2/c15-13(16)10-7-12(8-5-6-8)14-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.228 g/mol  logS: -2.81816  SlogP: 1.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041095  Sterimol/B1: 2.835  Sterimol/B2: 3.17252  Sterimol/B3: 3.80066
  Sterimol/B4: 6.28204  Sterimol/L: 12.4077 
 
 Surface and Volume Properties
  Accessible surface: 415.606  Positive charged surface: 218.587  Negative charged surface: 191.533  Volume: 205.125
  Hydrophobic surface: 279.526  Hydrophilic surface: 136.08
 
 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:


MMs00089857
ASINEX-ZINC00195179