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KEYORGANICS-ZINC03134592

 MMsINC code: MMs02113546
Type: Neutral
Formula: C19H13Cl3N3+
SMILES:   Clc1cccc(Cl)c1Cn1c2c([nH+]c1-c1cccnc1Cl)cccc2
InChI:   InChI=1/C19H12Cl3N3/c20-14-6-3-7-15(21)13(14)11-25-17-9-2-1-8-16(17)24-19(25)12-5-4-10-23-18(12)22/h1-10H,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.693 g/mol  logS: -7.38375  SlogP: 5.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181993  Sterimol/B1: 4.40229  Sterimol/B2: 4.8035  Sterimol/B3: 4.87442
  Sterimol/B4: 5.26031  Sterimol/L: 13.4368 
 
 Surface and Volume Properties
  Accessible surface: 537.045  Positive charged surface: 277.624  Negative charged surface: 259.42  Volume: 336.5
  Hydrophobic surface: 485.555  Hydrophilic surface: 51.49
 
 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


MMs02113547
KEYORGANICS-ZINC03134592