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PUBCHEM-ZINC06536296

 MMsINC code: MMs03787191
Type: Neutral
Formula: C11H10ClN3O
SMILES:   Clc1ccc(cc1)-c1c[nH]cc1C(=O)NN
InChI:   InChI=1/C11H10ClN3O/c12-8-3-1-7(2-4-8)9-5-14-6-10(9)11(16)15-13/h1-6,14H,13H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.674 g/mol  logS: -3.22082  SlogP: 1.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065118  Sterimol/B1: 2.17366  Sterimol/B2: 3.69041  Sterimol/B3: 4.15366
  Sterimol/B4: 5.265  Sterimol/L: 12.875 
 
 Surface and Volume Properties
  Accessible surface: 429.689  Positive charged surface: 216.412  Negative charged surface: 213.277  Volume: 207.5
  Hydrophobic surface: 241.525  Hydrophilic surface: 188.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.