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PUBCHEM-ZINC05854802

 MMsINC code: MMs03419004
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)CCCCC(=O)NN=C(C)C
InChI:   InChI=1/C9H16N2O3/c1-7(2)10-11-8(12)5-3-4-6-9(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=35.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.47909  SlogP: 1.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190805  Sterimol/B1: 1.969  Sterimol/B2: 2.37557  Sterimol/B3: 2.51209
  Sterimol/B4: 4.79276  Sterimol/L: 16.6396 
 
 Surface and Volume Properties
  Accessible surface: 453.055  Positive charged surface: 303.338  Negative charged surface: 149.717  Volume: 199.625
  Hydrophobic surface: 288.645  Hydrophilic surface: 164.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03419005
PUBCHEM-ZINC05854802