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INDOFINE-ZINC00057705

 MMsINC code: MMs02091236
Type: Neutral
Formula: C16H11ClN2O2
SMILES:   Clc1cc(C(=O)c2cn(nc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H11ClN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.729 g/mol  logS: -3.98394  SlogP: 3.4623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666095  Sterimol/B1: 3.65393  Sterimol/B2: 4.12747  Sterimol/B3: 4.32254
  Sterimol/B4: 4.66873  Sterimol/L: 16.4399 
 
 Surface and Volume Properties
  Accessible surface: 520.761  Positive charged surface: 232.42  Negative charged surface: 288.341  Volume: 268
  Hydrophobic surface: 415.575  Hydrophilic surface: 105.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.