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PUBCHEM-ZINC00227350

 MMsINC code: MMs02642527
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1cc(ccc1OCCn1ccnc1)C
InChI:   InChI=1/C12H13ClN2O/c1-10-2-3-12(11(13)8-10)16-7-6-15-5-4-14-9-15/h2-5,8-9H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.93604  SlogP: 3.19032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480593  Sterimol/B1: 2.77868  Sterimol/B2: 3.4943  Sterimol/B3: 3.70998
  Sterimol/B4: 6.28431  Sterimol/L: 14.6713 
 
 Surface and Volume Properties
  Accessible surface: 469.361  Positive charged surface: 289.674  Negative charged surface: 179.687  Volume: 223.75
  Hydrophobic surface: 429.838  Hydrophilic surface: 39.523
 
 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.