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ASINEX-ZINC00117411

 MMsINC code: MMs00077595
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1cc(C(=O)n2c3c(nc2)cccc3)c(OC)cc1
InChI:   InChI=1/C15H11ClN2O2/c1-20-14-7-6-10(16)8-11(14)15(19)18-9-17-12-4-2-3-5-13(12)18/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -4.63847  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103739  Sterimol/B1: 2.37017  Sterimol/B2: 2.94528  Sterimol/B3: 4.35315
  Sterimol/B4: 8.33807  Sterimol/L: 14.1914 
 
 Surface and Volume Properties
  Accessible surface: 493.042  Positive charged surface: 257.107  Negative charged surface: 235.935  Volume: 257.5
  Hydrophobic surface: 434  Hydrophilic surface: 59.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.