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ASINEX-ZINC01235120

 MMsINC code: MMs00233612
Type: Tautomer
Formula: C4H9N3+2
SMILES:   [nH+]1cc[nH]c1C[NH3+]
InChI:   InChI=1/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.137 g/mol  logS: 0.56294  SlogP: -1.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109109  Sterimol/B1: 2.30367  Sterimol/B2: 2.6711  Sterimol/B3: 2.87029
  Sterimol/B4: 4.03496  Sterimol/L: 9.00851 
 
 Surface and Volume Properties
  Accessible surface: 280.498  Positive charged surface: 275.044  Negative charged surface: 5.45402  Volume: 104.75
  Hydrophobic surface: 80.6512  Hydrophilic surface: 199.8468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00233611
ASINEX-ZINC01235120