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PUBCHEM-ZINC02880388

 MMsINC code: MMs02952150
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1cc(OCCCn2ccnc2)ccc1
InChI:   InChI=1/C12H13ClN2O/c13-11-3-1-4-12(9-11)16-8-2-6-15-7-5-14-10-15/h1,3-5,7,9-10H,2,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.66389  SlogP: 3.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457442  Sterimol/B1: 2.85844  Sterimol/B2: 3.50921  Sterimol/B3: 3.69991
  Sterimol/B4: 6.03038  Sterimol/L: 15.5351 
 
 Surface and Volume Properties
  Accessible surface: 473.657  Positive charged surface: 288.328  Negative charged surface: 185.329  Volume: 224.625
  Hydrophobic surface: 430.623  Hydrophilic surface: 43.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.