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PUBCHEM-ZINC05850263

 MMsINC code: MMs03416343
Type: Neutral
Formula: C4H9N2-
SMILES:   N1CC[N-]CC1
InChI:   InChI=1/C4H9N2/c1-2-6-4-3-5-1/h5H,1-4H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: 0.70235  SlogP: -0.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227496  Sterimol/B1: 2.60757  Sterimol/B2: 2.65314  Sterimol/B3: 2.85055
  Sterimol/B4: 4.13788  Sterimol/L: 7.15521 
 
 Surface and Volume Properties
  Accessible surface: 249.151  Positive charged surface: 196.678  Negative charged surface: 52.4735  Volume: 95.75
  Hydrophobic surface: 196.827  Hydrophilic surface: 52.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  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.