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CHEMBLOCK-ZINC01436827

 MMsINC code: MMs00525211
Type: Neutral
Formula: C16H13Cl2N5O
SMILES:   Clc1ccc(Nc2nc(nc(Cl)n2)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H13Cl2N5O/c1-24-13-8-6-12(7-9-13)20-16-22-14(18)21-15(23-16)19-11-4-2-10(17)3-5-11/h2-9H,1H3,(H2,19,20,21,22,23)

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Potential Energy
Epot(MMFF94)=19.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.22 g/mol  logS: -7.01502  SlogP: 4.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312566  Sterimol/B1: 2.7729  Sterimol/B2: 3.11856  Sterimol/B3: 3.71378
  Sterimol/B4: 5.99922  Sterimol/L: 19.2518 
 
 Surface and Volume Properties
  Accessible surface: 595.577  Positive charged surface: 307.768  Negative charged surface: 287.809  Volume: 311.5
  Hydrophobic surface: 492.76  Hydrophilic surface: 102.817
 
 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.