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NCID-ZINC06040328

 MMsINC code: MMs02518599
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1ncc(OCC2NC3C2C=C3)cc1
InChI:   InChI=1/C11H11ClN2O/c12-11-4-1-7(5-13-11)15-6-10-8-2-3-9(8)14-10/h1-5,8-10,14H,6H2/t8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=185.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -1.54959  SlogP: 1.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594795  Sterimol/B1: 2.56201  Sterimol/B2: 3.25794  Sterimol/B3: 3.40205
  Sterimol/B4: 5.00919  Sterimol/L: 13.6565 
 
 Surface and Volume Properties
  Accessible surface: 428.503  Positive charged surface: 192.298  Negative charged surface: 193.852  Volume: 201.75
  Hydrophobic surface: 297.554  Hydrophilic surface: 130.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.