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PUBCHEM-ZINC02494186

 MMsINC code: MMs02889505
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccccc1OCCCn1ccnc1
InChI:   InChI=1/C12H13ClN2O/c13-11-4-1-2-5-12(11)16-9-3-7-15-8-6-14-10-15/h1-2,4-6,8,10H,3,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.324 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: 0.0460456  Sterimol/B1: 2.52439  Sterimol/B2: 3.37612  Sterimol/B3: 3.8326
  Sterimol/B4: 6.38527  Sterimol/L: 15.5172 
 
 Surface and Volume Properties
  Accessible surface: 469.955  Positive charged surface: 291.243  Negative charged surface: 178.712  Volume: 225.125
  Hydrophobic surface: 432.852  Hydrophilic surface: 37.103
 
 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.