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CHEMDIV-ZINC04733560

 MMsINC code: MMs00945869
Type: Tautomer
Formula: C21H14Cl2N4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(Cl)cc1)c(n2)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H14Cl2N4/c22-13-5-8-15(9-6-13)25-21-20(26-19-10-7-14(23)12-27(19)21)17-11-24-18-4-2-1-3-16(17)18/h1-12,24-25H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.277 g/mol  logS: -6.7975  SlogP: 6.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860142  Sterimol/B1: 3.71543  Sterimol/B2: 3.9711  Sterimol/B3: 5.88407
  Sterimol/B4: 6.8864  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 615.435  Positive charged surface: 262.2  Negative charged surface: 342.289  Volume: 350.75
  Hydrophobic surface: 545.414  Hydrophilic surface: 70.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00945868
CHEMDIV-ZINC04733560