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PUBCHEM-ZINC05134634

 MMsINC code: MMs03209624
Type: Ionized
Formula: C8H12N3O5-
SMILES:   OCC(NC(=O)C1N(N=O)CCC1)C(=O)[O-]
InChI:   InChI=1/C8H13N3O5/c12-4-5(8(14)15)9-7(13)6-2-1-3-11(6)10-16/h5-6,12H,1-4H2,(H,9,13)(H,14,15)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.2 g/mol  logS: -0.56953  SlogP: -2.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114979  Sterimol/B1: 2.48013  Sterimol/B2: 2.95003  Sterimol/B3: 3.93721
  Sterimol/B4: 5.62403  Sterimol/L: 11.9515 
 
 Surface and Volume Properties
  Accessible surface: 415.353  Positive charged surface: 236.982  Negative charged surface: 178.371  Volume: 194.875
  Hydrophobic surface: 257.617  Hydrophilic surface: 157.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03209623
PUBCHEM-ZINC05134634