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ASINEX-ZINC02464611

 MMsINC code: MMs00271972
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccc(NC(=O)NCc2occc2)cc1
InChI:   InChI=1/C12H11ClN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7H,8H2,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.68195  SlogP: 3.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306721  Sterimol/B1: 2.5051  Sterimol/B2: 3.68277  Sterimol/B3: 3.7362
  Sterimol/B4: 3.87851  Sterimol/L: 16.7142 
 
 Surface and Volume Properties
  Accessible surface: 475.506  Positive charged surface: 230.9  Negative charged surface: 244.606  Volume: 223
  Hydrophobic surface: 392.242  Hydrophilic surface: 83.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.