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PUBCHEM-ZINC00399215

 MMsINC code: MMs02675077
Type: Neutral
Formula: C13H12ClN3O2
SMILES:   Clc1cc(NC(=O)Nc2cccnc2)c(OC)cc1
InChI:   InChI=1/C13H12ClN3O2/c1-19-12-5-4-9(14)7-11(12)17-13(18)16-10-3-2-6-15-8-10/h2-8H,1H3,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.711 g/mol  logS: -2.77858  SlogP: 3.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418497  Sterimol/B1: 2.56247  Sterimol/B2: 2.64094  Sterimol/B3: 3.64061
  Sterimol/B4: 8.18322  Sterimol/L: 14.6818 
 
 Surface and Volume Properties
  Accessible surface: 493.234  Positive charged surface: 318.675  Negative charged surface: 174.559  Volume: 245.625
  Hydrophobic surface: 414.221  Hydrophilic surface: 79.013
 
 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.