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PUBCHEM-ZINC06487269

 MMsINC code: MMs03762095
Type: Neutral
Formula: C5H12N2-2
SMILES:   [NH-]C(CC([NH-])C)C
InChI:   InChI=1/C5H12N2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/q-2/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.12177  SlogP: 0.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151317  Sterimol/B1: 2.57229  Sterimol/B2: 2.58423  Sterimol/B3: 3.18351
  Sterimol/B4: 4.14563  Sterimol/L: 9.74065 
 
 Surface and Volume Properties
  Accessible surface: 292.5  Positive charged surface: 200.514  Negative charged surface: 91.9861  Volume: 118.375
  Hydrophobic surface: 172.416  Hydrophilic surface: 120.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.