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PUBCHEM-ZINC05532698

 MMsINC code: MMs03300396
Type: Neutral
Formula: C18H13ClN4O
SMILES:   Clc1cc2[nH]nc(NC(=O)Nc3c4c(ccc3)cccc4)c2cc1
InChI:   InChI=1/C18H13ClN4O/c19-12-8-9-14-16(10-12)22-23-17(14)21-18(24)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H3,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=75.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.782 g/mol  logS: -6.4582  SlogP: 5.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00955345  Sterimol/B1: 2.22502  Sterimol/B2: 3.02966  Sterimol/B3: 3.26044
  Sterimol/B4: 6.61075  Sterimol/L: 18.6224 
 
 Surface and Volume Properties
  Accessible surface: 561.99  Positive charged surface: 269.754  Negative charged surface: 276.187  Volume: 299.5
  Hydrophobic surface: 450.96  Hydrophilic surface: 111.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.