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IBS-ZINC06665363

 MMsINC code: MMs01964342
Type: Neutral
Formula: C17H16ClN6+
SMILES:   Clc1ccc(cc1)Cn1ncc2c1ncnc2-n1cc[nH+]c1CC
InChI:   InChI=1/C17H15ClN6/c1-2-15-19-7-8-23(15)16-14-9-22-24(17(14)21-11-20-16)10-12-3-5-13(18)6-4-12/h3-9,11H,2,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.81 g/mol  logS: -4.53418  SlogP: 2.96157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113239  Sterimol/B1: 2.53778  Sterimol/B2: 3.7237  Sterimol/B3: 4.89325
  Sterimol/B4: 6.88063  Sterimol/L: 15.3055 
 
 Surface and Volume Properties
  Accessible surface: 578.588  Positive charged surface: 392.379  Negative charged surface: 180.662  Volume: 314.625
  Hydrophobic surface: 419.329  Hydrophilic surface: 159.259
 
 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


MMs01964343
IBS-ZINC06665363