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CHEMBRIDGE-ZINC01146464

 MMsINC code: MMs00671437
Type: Neutral
Formula: C17H14ClN5O3
SMILES:   Clc1ccccc1N1C(=O)\C(=C\c2cnc(nc2)N(C)C)\C(=O)NC1=O
InChI:   InChI=1/C17H14ClN5O3/c1-22(2)16-19-8-10(9-20-16)7-11-14(24)21-17(26)23(15(11)25)13-6-4-3-5-12(13)18/h3-9H,1-2H3,(H,21,24,26)/b11-7+

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Potential Energy
Epot(MMFF94)=67.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.784 g/mol  logS: -4.69527  SlogP: 1.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043456  Sterimol/B1: 2.3277  Sterimol/B2: 3.7181  Sterimol/B3: 3.73051
  Sterimol/B4: 5.82789  Sterimol/L: 18.5258 
 
 Surface and Volume Properties
  Accessible surface: 590.125  Positive charged surface: 383.368  Negative charged surface: 206.756  Volume: 317.625
  Hydrophobic surface: 456.725  Hydrophilic surface: 133.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.