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NCID-ZINC04721133

 MMsINC code: MMs02396914
Type: Ionized
Formula: C8H10N3O4-
SMILES:   O=C(CCC(NC(=O)C)C(=O)[O-])C=[N+]=[N-]
InChI:   InChI=1/C8H11N3O4/c1-5(12)11-7(8(14)15)3-2-6(13)4-10-9/h4,7H,2-3H2,1H3,(H,11,12)(H,14,15)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.185 g/mol  logS: -0.69582  SlogP: -2.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106811  Sterimol/B1: 2.29055  Sterimol/B2: 2.7685  Sterimol/B3: 3.35727
  Sterimol/B4: 7.57503  Sterimol/L: 12.2217 
 
 Surface and Volume Properties
  Accessible surface: 419.667  Positive charged surface: 185.759  Negative charged surface: 233.908  Volume: 185.5
  Hydrophobic surface: 186.074  Hydrophilic surface: 233.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02396913
NCID-ZINC04721133