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IBS-ZINC00520394

 MMsINC code: MMs01744616
Type: Neutral
Formula: C14H15N4+
SMILES:   [nH+]1c2c(n(C(C)C)c1-c1cccnc1)ccnc2
InChI:   InChI=1/C14H14N4/c1-10(2)18-13-5-7-16-9-12(13)17-14(18)11-4-3-6-15-8-11/h3-10H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -2.498  SlogP: 2.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147953  Sterimol/B1: 2.31712  Sterimol/B2: 2.82426  Sterimol/B3: 5.07638
  Sterimol/B4: 7.47649  Sterimol/L: 13.7047 
 
 Surface and Volume Properties
  Accessible surface: 458.343  Positive charged surface: 342.006  Negative charged surface: 116.337  Volume: 242.625
  Hydrophobic surface: 323.286  Hydrophilic surface: 135.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01744617
IBS-ZINC00520394