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PUBCHEM-ZINC06622413

 MMsINC code: MMs03826332
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccccc1C(O)Cc1nccn1C
InChI:   InChI=1/C12H13ClN2O/c1-15-7-6-14-12(15)8-11(16)9-4-2-3-5-10(9)13/h2-7,11,16H,8H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.04961  SlogP: 2.80427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423061  Sterimol/B1: 1.969  Sterimol/B2: 2.43996  Sterimol/B3: 3.41173
  Sterimol/B4: 6.64144  Sterimol/L: 13.513 
 
 Surface and Volume Properties
  Accessible surface: 433.013  Positive charged surface: 263.129  Negative charged surface: 169.884  Volume: 223.125
  Hydrophobic surface: 374.854  Hydrophilic surface: 58.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.