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PUBCHEM-ZINC05561354

 MMsINC code: MMs03307384
Type: Neutral
Formula: C3H7N2+
SMILES:   [N+](#N)CCC
InChI:   InChI=1/C3H7N2/c1-2-3-5-4/h2-3H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.62743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.103 g/mol  logS: -0.13062  SlogP: 1.24948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157786  Sterimol/B1: 2.37524  Sterimol/B2: 2.37598  Sterimol/B3: 2.56247
  Sterimol/B4: 2.74366  Sterimol/L: 8.88387 
 
 Surface and Volume Properties
  Accessible surface: 247.284  Positive charged surface: 154.142  Negative charged surface: 93.1413  Volume: 79
  Hydrophobic surface: 151.288  Hydrophilic surface: 95.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.