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CHEMBRIDGE-ZINC00617402

 MMsINC code: MMs00634918
Type: Neutral
Formula: C18H18ClN3O
SMILES:   Clc1cc(C(Nc2nc3c(n2CC=C)cccc3)C)c(O)cc1
InChI:   InChI=1/C18H18ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h3-9,11-12,23H,1,10H2,2H3,(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.815 g/mol  logS: -5.06047  SlogP: 5.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076911  Sterimol/B1: 2.28875  Sterimol/B2: 3.18213  Sterimol/B3: 4.86024
  Sterimol/B4: 7.62462  Sterimol/L: 15.5098 
 
 Surface and Volume Properties
  Accessible surface: 579.717  Positive charged surface: 304.871  Negative charged surface: 274.845  Volume: 315
  Hydrophobic surface: 442.951  Hydrophilic surface: 136.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.