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ASINEX-ZINC00405759

 MMsINC code: MMs00128290
Type: Neutral
Formula: C14H17N4+
SMILES:   [nH+]1c2c([nH]c1CCn1nc(cc1C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-10-9-11(2)18(17-10)8-7-14-15-12-5-3-4-6-13(12)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -2.39821  SlogP: 2.30441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277923  Sterimol/B1: 2.17429  Sterimol/B2: 2.61777  Sterimol/B3: 3.18239
  Sterimol/B4: 6.62063  Sterimol/L: 15.9811 
 
 Surface and Volume Properties
  Accessible surface: 506.693  Positive charged surface: 337.491  Negative charged surface: 169.203  Volume: 249.625
  Hydrophobic surface: 420.877  Hydrophilic surface: 85.816
 
 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


MMs00128291
ASINEX-ZINC00405759