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KEYORGANICS-ZINC03135069

 MMsINC code: MMs02113612
Type: Neutral
Formula: C20H15Cl3N3+
SMILES:   Clc1cc2n(Cc3ccc(cc3)C)c([nH+]c2cc1Cl)-c1cccnc1Cl
InChI:   InChI=1/C20H14Cl3N3/c1-12-4-6-13(7-5-12)11-26-18-10-16(22)15(21)9-17(18)25-20(26)14-3-2-8-24-19(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)=56.8489 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: 0.171572  Sterimol/B1: 2.31258  Sterimol/B2: 3.80574  Sterimol/B3: 4.69374
  Sterimol/B4: 8.65484  Sterimol/L: 15.2831 
 
 Surface and Volume Properties
  Accessible surface: 599.384  Positive charged surface: 298.811  Negative charged surface: 300.573  Volume: 356.125
  Hydrophobic surface: 543.201  Hydrophilic surface: 56.183
 
 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


MMs02113613
KEYORGANICS-ZINC03135069