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ACROSORGANICS-ZINC00164000

 MMsINC code: MMs00006103
Type: Neutral
Formula: C5H8N3+
SMILES:   [nH+]1cc(N)c(N)cc1
InChI:   InChI=1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.14 g/mol  logS: 0.45589  SlogP: -0.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.256e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.09769  Sterimol/B3: 2.57177
  Sterimol/B4: 5.30668  Sterimol/L: 8.25844 
 
 Surface and Volume Properties
  Accessible surface: 278.494  Positive charged surface: 237.442  Negative charged surface: 41.0522  Volume: 112
  Hydrophobic surface: 95.9287  Hydrophilic surface: 182.5653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00006104
ACROSORGANICS-ZINC00164000