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PUBCHEM-ZINC06224923

 MMsINC code: MMs03619952
Type: Neutral
Formula: C4H11N2-
SMILES:   NCC[N-]CC
InChI:   InChI=1/C4H11N2/c1-2-6-4-3-5/h2-5H2,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.49707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.146 g/mol  logS: 0.59956  SlogP: 0.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068326  Sterimol/B1: 2.4327  Sterimol/B2: 2.45519  Sterimol/B3: 2.66367
  Sterimol/B4: 3.07276  Sterimol/L: 10.6076 
 
 Surface and Volume Properties
  Accessible surface: 292.968  Positive charged surface: 229.924  Negative charged surface: 63.0435  Volume: 106.375
  Hydrophobic surface: 190.166  Hydrophilic surface: 102.802
 
 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.