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PUBCHEM-ZINC02020238

MMsINC code: MMs02855665

Type: Neutral
Formula: C3H10N2O
SMILES:   O(N)CCCN
InChI:   InChI=1/C3H10N2O/c4-2-1-3-6-5/h1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 0.28777  SlogP: -0.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696754  Sterimol/B1: 2.17392  Sterimol/B2: 2.4171  Sterimol/B3: 2.49119
  Sterimol/B4: 3.14154  Sterimol/L: 10.3174 
 
 Surface and Volume Properties
  Accessible surface: 278.326  Positive charged surface: 225.897  Negative charged surface: 52.4296  Volume: 97.125
  Hydrophobic surface: 135.424  Hydrophilic surface: 142.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02855666
PUBCHEM-ZINC02020238