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IBS-ZINC05301899

 MMsINC code: MMs01937152
Type: Neutral
Formula: C17H23N6+
SMILES:   [NH+](CCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1)(C)C
InChI:   InChI=1/C17H22N6/c1-12-13(2)23(14-6-5-7-18-10-14)17-15(12)16(20-11-21-17)19-8-9-22(3)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.413 g/mol  logS: -2.72951  SlogP: 0.98874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259693  Sterimol/B1: 2.39374  Sterimol/B2: 3.13477  Sterimol/B3: 3.22157
  Sterimol/B4: 7.81715  Sterimol/L: 18.4418 
 
 Surface and Volume Properties
  Accessible surface: 588.324  Positive charged surface: 473.163  Negative charged surface: 109.994  Volume: 321.25
  Hydrophobic surface: 449.478  Hydrophilic surface: 138.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01937153
IBS-ZINC05301899