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PUBCHEM-ZINC06002646

 MMsINC code: MMs03484593
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(N(N=O)C(C)C)CC
InChI:   InChI=1/C7H14N2O3/c1-4-6(7(10)11)9(8-12)5(2)3/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.97007  SlogP: 1.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185819  Sterimol/B1: 2.29512  Sterimol/B2: 2.88168  Sterimol/B3: 4.02251
  Sterimol/B4: 6.37861  Sterimol/L: 9.49045 
 
 Surface and Volume Properties
  Accessible surface: 356.535  Positive charged surface: 216.356  Negative charged surface: 140.178  Volume: 167.125
  Hydrophobic surface: 213.761  Hydrophilic surface: 142.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03484594
PUBCHEM-ZINC06002646