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PUBCHEM-ZINC06002646

 MMsINC code: MMs03484594
Type: Ionized
Formula: C7H13N2O3-
SMILES:   O=C([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)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.192 g/mol  logS: -1.23052  SlogP: -0.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193137  Sterimol/B1: 2.57883  Sterimol/B2: 2.94219  Sterimol/B3: 4.10035
  Sterimol/B4: 5.77314  Sterimol/L: 10.1387 
 
 Surface and Volume Properties
  Accessible surface: 360.837  Positive charged surface: 202.223  Negative charged surface: 158.614  Volume: 169
  Hydrophobic surface: 234.611  Hydrophilic surface: 126.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03484593
PUBCHEM-ZINC06002646