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ASINEX-ZINC00845775

 MMsINC code: MMs00189927
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccccc1OCCn1ccnc1C
InChI:   InChI=1/C12H13ClN2O/c1-10-14-6-7-15(10)8-9-16-12-5-3-2-4-11(12)13/h2-7H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.45441  SlogP: 3.19032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132022  Sterimol/B1: 2.14584  Sterimol/B2: 3.54544  Sterimol/B3: 4.81185
  Sterimol/B4: 5.63706  Sterimol/L: 13.5802 
 
 Surface and Volume Properties
  Accessible surface: 463.753  Positive charged surface: 270.604  Negative charged surface: 193.15  Volume: 226.625
  Hydrophobic surface: 426.838  Hydrophilic surface: 36.915
 
 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.