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KEYORGANICS-ZINC01386033

 MMsINC code: MMs02096358
Type: Neutral
Formula: C13H11ClN3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C13H10ClN3/c1-17-11-7-3-2-6-10(11)16-13(17)9-5-4-8-15-12(9)14/h2-8H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.705 g/mol  logS: -4.14727  SlogP: 3.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732063  Sterimol/B1: 2.04873  Sterimol/B2: 3.7029  Sterimol/B3: 3.82008
  Sterimol/B4: 6.39185  Sterimol/L: 13.6413 
 
 Surface and Volume Properties
  Accessible surface: 443.368  Positive charged surface: 265.608  Negative charged surface: 177.76  Volume: 227.5
  Hydrophobic surface: 368.642  Hydrophilic surface: 74.726
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02096359
KEYORGANICS-ZINC01386033