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PUBCHEM-ZINC05821201

 MMsINC code: MMs03400228
Type: Neutral
Formula: C9H20N2O2
SMILES:   OC(CCCN(N=O)CCCC)C
InChI:   InChI=1/C9H20N2O2/c1-3-4-7-11(10-13)8-5-6-9(2)12/h9,12H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -1.36324  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721995  Sterimol/B1: 2.27362  Sterimol/B2: 2.43271  Sterimol/B3: 3.82166
  Sterimol/B4: 6.07915  Sterimol/L: 14.7094 
 
 Surface and Volume Properties
  Accessible surface: 447.048  Positive charged surface: 315.539  Negative charged surface: 131.509  Volume: 203.75
  Hydrophobic surface: 358.914  Hydrophilic surface: 88.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.