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PUBCHEM-ZINC05962380

 MMsINC code: MMs03462650
Type: Neutral
Formula: C5H12N2-2
SMILES:   [NH-]CC(C[NH-])(C)C
InChI:   InChI=1/C5H12N2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.37265  SlogP: 0.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.470057  Sterimol/B1: 2.12169  Sterimol/B2: 2.37306  Sterimol/B3: 3.87959
  Sterimol/B4: 4.87616  Sterimol/L: 9.18978 
 
 Surface and Volume Properties
  Accessible surface: 288.438  Positive charged surface: 201.6  Negative charged surface: 86.8384  Volume: 116.875
  Hydrophobic surface: 156.586  Hydrophilic surface: 131.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  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.