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PUBCHEM-ZINC06251599

 MMsINC code: MMs03639041
Type: Neutral
Formula: C14H7ClN2O
SMILES:   Clc1c2c(-c3n[nH]c4c3c(ccc4)C2=O)ccc1
InChI:   InChI=1/C14H7ClN2O/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10-12(8)13(7)17-16-10/h1-6H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.676 g/mol  logS: -5.22438  SlogP: 3.4277  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.88682e-07  Sterimol/B1: 2.09818  Sterimol/B2: 2.10177  Sterimol/B3: 3.53991
  Sterimol/B4: 5.96955  Sterimol/L: 12.27 
 
 Surface and Volume Properties
  Accessible surface: 412.266  Positive charged surface: 192.835  Negative charged surface: 213.895  Volume: 218.5
  Hydrophobic surface: 321.985  Hydrophilic surface: 90.281
 
 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.