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IBS-ZINC06665381

 MMsINC code: MMs01964356
Type: Neutral
Formula: C15H12ClN6+
SMILES:   Clc1ccc(cc1)Cn1ncc2c1ncnc2-n1cc[nH+]c1
InChI:   InChI=1/C15H11ClN6/c16-12-3-1-11(2-4-12)8-22-15-13(7-20-22)14(18-9-19-15)21-6-5-17-10-21/h1-7,9-10H,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.756 g/mol  logS: -4.34012  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102021  Sterimol/B1: 2.62193  Sterimol/B2: 3.98394  Sterimol/B3: 4.94544
  Sterimol/B4: 6.3323  Sterimol/L: 16.0973 
 
 Surface and Volume Properties
  Accessible surface: 521.976  Positive charged surface: 360.122  Negative charged surface: 156.263  Volume: 280.5
  Hydrophobic surface: 341.019  Hydrophilic surface: 180.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01964357
IBS-ZINC06665381