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CHEMBLOCK-ZINC02165942

 MMsINC code: MMs00529661
Type: Neutral
Formula: C16H16ClN3O3
SMILES:   Clc1cccc(NC(=O)CCC(=O)N\N=C\c2occc2)c1C
InChI:   InChI=1/C16H16ClN3O3/c1-11-13(17)5-2-6-14(11)19-15(21)7-8-16(22)20-18-10-12-4-3-9-23-12/h2-6,9-10H,7-8H2,1H3,(H,19,21)(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=80.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.775 g/mol  logS: -4.17685  SlogP: 3.11042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100367  Sterimol/B1: 2.0231  Sterimol/B2: 2.58806  Sterimol/B3: 3.25605
  Sterimol/B4: 6.73009  Sterimol/L: 21.3435 
 
 Surface and Volume Properties
  Accessible surface: 603.283  Positive charged surface: 327.491  Negative charged surface: 275.792  Volume: 303.25
  Hydrophobic surface: 472.306  Hydrophilic surface: 130.977
 
 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.