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ACROSORGANICS-ZINC00967322

 MMsINC code: MMs00008318
Type: Neutral
Formula: C4H5N3
SMILES:   n1ccncc1N
InChI:   InChI=1/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.105 g/mol  logS: 1.09926  SlogP: 0.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.61974e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 3.05269
  Sterimol/B4: 3.60575  Sterimol/L: 8.47174 
 
 Surface and Volume Properties
  Accessible surface: 246.936  Positive charged surface: 205.03  Negative charged surface: 41.9059  Volume: 92
  Hydrophobic surface: 140.418  Hydrophilic surface: 106.518
 
 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.