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CHEMBLOCK-ZINC04602761

 MMsINC code: MMs00561340
Type: Neutral
Formula: C14H9Cl3N4
SMILES:   Clc1ccccc1-c1nn(nn1)Cc1c(Cl)cccc1Cl
InChI:   InChI=1/C14H9Cl3N4/c15-11-5-2-1-4-9(11)14-18-20-21(19-14)8-10-12(16)6-3-7-13(10)17/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=69.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.613 g/mol  logS: -5.8859  SlogP: 4.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891012  Sterimol/B1: 2.85315  Sterimol/B2: 3.72566  Sterimol/B3: 3.72868
  Sterimol/B4: 6.22332  Sterimol/L: 14.3515 
 
 Surface and Volume Properties
  Accessible surface: 516.019  Positive charged surface: 199.126  Negative charged surface: 316.893  Volume: 275.75
  Hydrophobic surface: 463.783  Hydrophilic surface: 52.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.