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ACROSORGANICS-ZINC02015905

 MMsINC code: MMs00012348
Type: Tautomer
Formula: C5H9N2+
SMILES:   [nH+]1cc[nH]c1CC
InChI:   InChI=1/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.50765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.141 g/mol  logS: -0.15877  SlogP: 0.39117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121229  Sterimol/B1: 2.10788  Sterimol/B2: 3.30446  Sterimol/B3: 3.33959
  Sterimol/B4: 3.3411  Sterimol/L: 9.19971 
 
 Surface and Volume Properties
  Accessible surface: 284.09  Positive charged surface: 249.082  Negative charged surface: 35.0085  Volume: 108.625
  Hydrophobic surface: 145.191  Hydrophilic surface: 138.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00012347
ACROSORGANICS-ZINC02015905