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KEYORGANICS-ZINC03135061

 MMsINC code: MMs02113607
Type: Tautomer
Formula: C20H14Cl3N3
SMILES:   Clc1cc2n(Cc3cc(ccc3)C)c(nc2cc1Cl)-c1cccnc1Cl
InChI:   InChI=1/C20H14Cl3N3/c1-12-4-2-5-13(8-12)11-26-18-10-16(22)15(21)9-17(18)25-20(26)14-6-3-7-24-19(14)23/h2-10H,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.712 g/mol  logS: -7.88206  SlogP: 6.68162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162229  Sterimol/B1: 2.61047  Sterimol/B2: 4.06537  Sterimol/B3: 4.62521
  Sterimol/B4: 10.2879  Sterimol/L: 14.522 
 
 Surface and Volume Properties
  Accessible surface: 597.404  Positive charged surface: 258.104  Negative charged surface: 339.3  Volume: 349.625
  Hydrophobic surface: 554.002  Hydrophilic surface: 43.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02113606
KEYORGANICS-ZINC03135061