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ACROSORGANICS-ZINC00901039

 MMsINC code: MMs00008251
Type: Tautomer
Formula: C3H5N2+
SMILES:   [nH+]1cc[nH]c1
InChI:   InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 69.087 g/mol  logS: 0.03529  SlogP: -0.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81119e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09704  Sterimol/B3: 2.25296
  Sterimol/B4: 4.68315  Sterimol/L: 6.68462 
 
 Surface and Volume Properties
  Accessible surface: 222.032  Positive charged surface: 217.135  Negative charged surface: 4.89697  Volume: 74.25
  Hydrophobic surface: 67.0497  Hydrophilic surface: 154.9823
 
 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:


MMs00008250
ACROSORGANICS-ZINC00901039