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PUBCHEM-ZINC02574005

 MMsINC code: MMs02903434
Type: Neutral
Formula: C9H6Cl2N2O
SMILES:   Clc1cc(Cl)cc(-c2[nH]ncc2)c1O
InChI:   InChI=1/C9H6Cl2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.066 g/mol  logS: -3.32273  SlogP: 3.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371962  Sterimol/B1: 2.2212  Sterimol/B2: 3.0209  Sterimol/B3: 4.08381
  Sterimol/B4: 5.27268  Sterimol/L: 11.3831 
 
 Surface and Volume Properties
  Accessible surface: 389.189  Positive charged surface: 162.718  Negative charged surface: 226.471  Volume: 186.375
  Hydrophobic surface: 301.592  Hydrophilic surface: 87.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.