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COMGENEX-ZINC06723594

 MMsINC code: MMs01194316
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)CC)C
InChI:   InChI=1/C15H18ClN3O/c1-3-15(20)18(2)11-14-17-7-8-19(14)10-12-5-4-6-13(16)9-12/h4-9H,3,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -2.46639  SlogP: 3.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989746  Sterimol/B1: 2.85055  Sterimol/B2: 4.16768  Sterimol/B3: 5.42727
  Sterimol/B4: 5.82432  Sterimol/L: 15.3509 
 
 Surface and Volume Properties
  Accessible surface: 532.009  Positive charged surface: 331.685  Negative charged surface: 200.323  Volume: 283.375
  Hydrophobic surface: 442.173  Hydrophilic surface: 89.836
 
 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.