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NCID-ZINC05758020

 MMsINC code: MMs02494311
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-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7833 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: 0.193162  Sterimol/B1: 2.5783  Sterimol/B2: 2.9428  Sterimol/B3: 4.09899
  Sterimol/B4: 5.77327  Sterimol/L: 10.1379 
 
 Surface and Volume Properties
  Accessible surface: 357.667  Positive charged surface: 200.975  Negative charged surface: 156.692  Volume: 168.875
  Hydrophobic surface: 233.911  Hydrophilic surface: 123.756
 
 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:


MMs02494310
NCID-ZINC05758020