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NCID-ZINC01660853

 MMsINC code: MMs02298066
Type: Neutral
Formula: C17H20ClN3O
SMILES:   Clc1cc2nc([nH]c2cc1)/C(=C(\C(=O)N1CCCCC1)/C)/C
InChI:   InChI=1/C17H20ClN3O/c1-11(12(2)17(22)21-8-4-3-5-9-21)16-19-14-7-6-13(18)10-15(14)20-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,20)/b12-11+

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Potential Energy
Epot(MMFF94)=46.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.82 g/mol  logS: -3.7047  SlogP: 4.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889428  Sterimol/B1: 2.18573  Sterimol/B2: 3.66052  Sterimol/B3: 4.99209
  Sterimol/B4: 6.35756  Sterimol/L: 16.8833 
 
 Surface and Volume Properties
  Accessible surface: 550.763  Positive charged surface: 329.695  Negative charged surface: 221.068  Volume: 304.625
  Hydrophobic surface: 497.814  Hydrophilic surface: 52.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.