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ACROSORGANICS-ZINC01530960

MMsINC code: MMs00008958

Type: Neutral
Formula: C4H10N2
SMILES:   N1CCNCC1
InChI:   InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.138 g/mol  logS: 0.72674  SlogP: -0.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235891  Sterimol/B1: 2.55471  Sterimol/B2: 2.77425  Sterimol/B3: 2.89255
  Sterimol/B4: 4.40591  Sterimol/L: 7.1558 
 
 Surface and Volume Properties
  Accessible surface: 254.173  Positive charged surface: 239.28  Negative charged surface: 14.8928  Volume: 96.25
  Hydrophobic surface: 191.202  Hydrophilic surface: 62.971
 
 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


MMs00008960
ACROSORGANICS-ZINC01530960


MMs00008959
ACROSORGANICS-ZINC01530960