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ACROSORGANICS-ZINC02015921

MMsINC code: MMs00012354

Type: Neutral
Formula: C4H12N2
SMILES:   N(CCN)CC
InChI:   InChI=1/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.70655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.62395  SlogP: -0.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712729  Sterimol/B1: 2.50995  Sterimol/B2: 2.57421  Sterimol/B3: 2.82081
  Sterimol/B4: 3.13145  Sterimol/L: 10.6016 
 
 Surface and Volume Properties
  Accessible surface: 294.113  Positive charged surface: 250.302  Negative charged surface: 43.8109  Volume: 109.375
  Hydrophobic surface: 183.325  Hydrophilic surface: 110.788
 
 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


MMs00012356
ACROSORGANICS-ZINC02015921


MMs00012355
ACROSORGANICS-ZINC02015921