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ACROSORGANICS-ZINC01532552

MMsINC code: MMs00009033

Type: Neutral
Formula: C4H12N2
SMILES:   NCCCCN
InChI:   InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-6.71459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.6232  SlogP: -0.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809306  Sterimol/B1: 2.15362  Sterimol/B2: 2.37498  Sterimol/B3: 2.37593
  Sterimol/B4: 3.01761  Sterimol/L: 10.4334 
 
 Surface and Volume Properties
  Accessible surface: 291.115  Positive charged surface: 252.806  Negative charged surface: 38.3083  Volume: 106.875
  Hydrophobic surface: 154.874  Hydrophilic surface: 136.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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


MMs00009034
ACROSORGANICS-ZINC01532552