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PUBCHEM-ZINC04238506

 MMsINC code: MMs03106146
Type: Neutral
Formula: C19H13ClN4O
SMILES:   Clc1ccc(cc1)C1=Nc2c(ncnc2)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C19H13ClN4O/c20-15-8-6-14(7-9-15)17-19(25)24(11-13-4-2-1-3-5-13)18-16(23-17)10-21-12-22-18/h1-10,12H,11H2

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Potential Energy
Epot(MMFF94)=90.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.793 g/mol  logS: -5.56967  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720049  Sterimol/B1: 2.19334  Sterimol/B2: 3.08812  Sterimol/B3: 5.04768
  Sterimol/B4: 8.55145  Sterimol/L: 15.7044 
 
 Surface and Volume Properties
  Accessible surface: 566.262  Positive charged surface: 319.763  Negative charged surface: 246.499  Volume: 313.5
  Hydrophobic surface: 472.781  Hydrophilic surface: 93.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.