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ACROSORGANICS-ZINC00967472

 MMsINC code: MMs00008352
Type: Neutral
Formula: C4H5N3
SMILES:   n1cccnc1N
InChI:   InChI=1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.105 g/mol  logS: -0.61036  SlogP: 0.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.59484e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 3.62213
  Sterimol/B4: 3.62263  Sterimol/L: 8.5714 
 
 Surface and Volume Properties
  Accessible surface: 248.205  Positive charged surface: 191.266  Negative charged surface: 56.9387  Volume: 91.5
  Hydrophobic surface: 139.469  Hydrophilic surface: 108.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.