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ACROSORGANICS-ZINC01667768

 MMsINC code: MMs00010460
Type: Tautomer
Formula: C3H5N3
SMILES:   [nH]1ccnc1N
InChI:   InChI=1/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.28125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 83.094 g/mol  logS: -0.31172  SlogP: -0.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68222e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09769  Sterimol/B3: 2.6498
  Sterimol/B4: 3.55438  Sterimol/L: 7.78303 
 
 Surface and Volume Properties
  Accessible surface: 241.002  Positive charged surface: 181.018  Negative charged surface: 59.9838  Volume: 80.75
  Hydrophobic surface: 78.892  Hydrophilic surface: 162.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00010459
ACROSORGANICS-ZINC01667768