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PUBCHEM-ZINC01122936

 MMsINC code: MMs02774732
Type: Neutral
Formula: C18H17ClN4O3
SMILES:   Clc1ccc(NC(=O)n2nc(N)c(c2)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C18H17ClN4O3/c1-25-13-7-8-14(16(9-13)26-2)15-10-23(22-17(15)20)18(24)21-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H2,20,22)(H,21,24)

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Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.812 g/mol  logS: -5.06089  SlogP: 3.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614142  Sterimol/B1: 2.28072  Sterimol/B2: 3.74  Sterimol/B3: 4.04634
  Sterimol/B4: 7.54891  Sterimol/L: 20.4885 
 
 Surface and Volume Properties
  Accessible surface: 637.579  Positive charged surface: 394.684  Negative charged surface: 242.895  Volume: 334.25
  Hydrophobic surface: 484.128  Hydrophilic surface: 153.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.