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COMGENEX-ZINC04408622

 MMsINC code: MMs01137267
Type: Neutral
Formula: C16H16ClN3O3
SMILES:   Clc1ccc(N2CN(CC2=O)C(=O)CNCc2occc2)cc1
InChI:   InChI=1/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-11-19(10-16(20)22)15(21)9-18-8-14-2-1-7-23-14/h1-7,18H,8-11H2

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Potential Energy
Epot(MMFF94)=67.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.775 g/mol  logS: -3.4226  SlogP: 2.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196463  Sterimol/B1: 3.00592  Sterimol/B2: 3.33696  Sterimol/B3: 3.50826
  Sterimol/B4: 5.33124  Sterimol/L: 20.2513 
 
 Surface and Volume Properties
  Accessible surface: 578.867  Positive charged surface: 301.531  Negative charged surface: 277.337  Volume: 298.75
  Hydrophobic surface: 457.951  Hydrophilic surface: 120.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.