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PUBCHEM-ZINC05352729

 MMsINC code: MMs03245923
Type: Neutral
Formula: C4H9N3
SMILES:   [N+](=NC(C)(C)C)=[N-]
InChI:   InChI=1/C4H9N3/c1-4(2,3)6-7-5/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.137 g/mol  logS: -0.73829  SlogP: 2.0952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.513325  Sterimol/B1: 2.32654  Sterimol/B2: 3.62279  Sterimol/B3: 3.62553
  Sterimol/B4: 4.33523  Sterimol/L: 8.15165 
 
 Surface and Volume Properties
  Accessible surface: 274.878  Positive charged surface: 150.646  Negative charged surface: 124.232  Volume: 105.375
  Hydrophobic surface: 140.398  Hydrophilic surface: 134.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.