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ASINEX-ZINC00244916

 MMsINC code: MMs00098255
Type: Neutral
Formula: C13H13N4+
SMILES:   [nH+]1c2c([nH]c1-c1cc(N)cc(N)c1)cccc2
InChI:   InChI=1/C13H12N4/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.275 g/mol  logS: -3.90761  SlogP: 1.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232382  Sterimol/B1: 2.40253  Sterimol/B2: 2.98609  Sterimol/B3: 3.8961
  Sterimol/B4: 5.18166  Sterimol/L: 13.719 
 
 Surface and Volume Properties
  Accessible surface: 447.986  Positive charged surface: 304.975  Negative charged surface: 143.012  Volume: 219.125
  Hydrophobic surface: 259.079  Hydrophilic surface: 188.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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


MMs00098256
ASINEX-ZINC00244916