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ACROSORGANICS-ZINC02022243

 MMsINC code: MMs00012410
Type: Tautomer
Formula: C4H7N2+
SMILES:   [nH+]1ccn(c1)C
InChI:   InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 83.114 g/mol  logS: 0.14128  SlogP: 0.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428902  Sterimol/B1: 2.35071  Sterimol/B2: 2.40762  Sterimol/B3: 3.59024
  Sterimol/B4: 3.5994  Sterimol/L: 7.96513 
 
 Surface and Volume Properties
  Accessible surface: 251.68  Positive charged surface: 248.941  Negative charged surface: 2.73814  Volume: 91.625
  Hydrophobic surface: 118.646  Hydrophilic surface: 133.034
 
 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:


MMs00012409
ACROSORGANICS-ZINC02022243