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CHEMBRIDGE-ZINC04810279

 MMsINC code: MMs00788850
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1ccc(OCCCn2ccnc2)cc1C
InChI:   InChI=1/C13H15ClN2O/c1-11-9-12(3-4-13(11)14)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3

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Potential Energy
Epot(MMFF94)=40.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.729 g/mol  logS: -2.82436  SlogP: 3.58042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385408  Sterimol/B1: 2.42507  Sterimol/B2: 3.52151  Sterimol/B3: 3.68864
  Sterimol/B4: 5.77495  Sterimol/L: 16.5297 
 
 Surface and Volume Properties
  Accessible surface: 496.324  Positive charged surface: 316.761  Negative charged surface: 179.563  Volume: 242.625
  Hydrophobic surface: 453.642  Hydrophilic surface: 42.682
 
 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.