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NCID-ZINC01679745

 MMsINC code: MMs02314282
Type: Neutral
Formula: C7H9N4+
SMILES:   [nH+]1c2ncncc2[nH]c1CC
InChI:   InChI=1/C7H8N4/c1-2-6-10-5-3-8-4-9-7(5)11-6/h3-4H,2H2,1H3,(H,8,9,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.35775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.177 g/mol  logS: -1.64161  SlogP: 0.33437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619955  Sterimol/B1: 2.09183  Sterimol/B2: 3.34118  Sterimol/B3: 3.36818
  Sterimol/B4: 3.93488  Sterimol/L: 11.5681 
 
 Surface and Volume Properties
  Accessible surface: 339.601  Positive charged surface: 266.213  Negative charged surface: 73.3881  Volume: 143.75
  Hydrophobic surface: 144.572  Hydrophilic surface: 195.029
 
 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


MMs02314283
NCID-ZINC01679745