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ASINEX-ZINC03185501

 MMsINC code: MMs00287822
Type: Neutral
Formula: C13H13N4+
SMILES:   [nH+]1c2c([nH]c1Nc1ccc(N)cc1)cccc2
InChI:   InChI=1/C13H12N4/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,14H2,(H2,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.275 g/mol  logS: -3.72313  SlogP: 2.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234977  Sterimol/B1: 2.66529  Sterimol/B2: 2.72071  Sterimol/B3: 3.77312
  Sterimol/B4: 4.19789  Sterimol/L: 15.1398 
 
 Surface and Volume Properties
  Accessible surface: 449.481  Positive charged surface: 297.505  Negative charged surface: 151.975  Volume: 223.625
  Hydrophobic surface: 296.423  Hydrophilic surface: 153.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00287823
ASINEX-ZINC03185501