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IBS-ZINC02236985

 MMsINC code: MMs01812046
Type: Neutral
Formula: C17H12Cl2N4O
SMILES:   Clc1cccc(Cl)c1C1NC(=O)c2c(n(nc2)-c2ccccc2)N1
InChI:   InChI=1/C17H12Cl2N4O/c18-12-7-4-8-13(19)14(12)15-21-16-11(17(24)22-15)9-20-23(16)10-5-2-1-3-6-10/h1-9,15,21H,(H,22,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=158.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.216 g/mol  logS: -5.05869  SlogP: 4.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212848  Sterimol/B1: 3.53901  Sterimol/B2: 4.69826  Sterimol/B3: 4.82294
  Sterimol/B4: 5.6119  Sterimol/L: 13.6014 
 
 Surface and Volume Properties
  Accessible surface: 512.026  Positive charged surface: 262.206  Negative charged surface: 249.821  Volume: 299.625
  Hydrophobic surface: 427.602  Hydrophilic surface: 84.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.