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NCID-ZINC01720648

 MMsINC code: MMs02345612
Type: Neutral
Formula: C8H9N4O+
SMILES:   O\1N[N+](=N/C/1=N/C)c1ccccc1
InChI:   InChI=1/C8H9N4O/c1-9-8-10-12(11-13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10,11)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.187 g/mol  logS: -2.12303  SlogP: 1.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714092  Sterimol/B1: 2.37432  Sterimol/B2: 2.37567  Sterimol/B3: 3.58582
  Sterimol/B4: 3.83017  Sterimol/L: 13.4875 
 
 Surface and Volume Properties
  Accessible surface: 378.035  Positive charged surface: 235.347  Negative charged surface: 142.689  Volume: 164.25
  Hydrophobic surface: 300.332  Hydrophilic surface: 77.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.