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KEYORGANICS-ZINC03135061

 MMsINC code: MMs02113606
Type: Neutral
Formula: C20H15Cl3N3+
SMILES:   Clc1cc2n(Cc3cc(ccc3)C)c([nH+]c2cc1Cl)-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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.72 g/mol  logS: -7.85767  SlogP: 6.10072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217393  Sterimol/B1: 2.38578  Sterimol/B2: 3.52021  Sterimol/B3: 5.1297
  Sterimol/B4: 9.61307  Sterimol/L: 14.401 
 
 Surface and Volume Properties
  Accessible surface: 593.793  Positive charged surface: 295.204  Negative charged surface: 298.589  Volume: 355.375
  Hydrophobic surface: 537.559  Hydrophilic surface: 56.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02113607
KEYORGANICS-ZINC03135061