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NCID-ZINC04721133

 MMsINC code: MMs02396913
Type: Neutral
Formula: C8H11N3O4
SMILES:   OC(=O)C(NC(=O)C)CCC(=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)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.43537  SlogP: -0.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727603  Sterimol/B1: 2.25963  Sterimol/B2: 2.51098  Sterimol/B3: 3.38963
  Sterimol/B4: 7.54412  Sterimol/L: 13.3582 
 
 Surface and Volume Properties
  Accessible surface: 422.134  Positive charged surface: 211.772  Negative charged surface: 210.362  Volume: 185.875
  Hydrophobic surface: 189.627  Hydrophilic surface: 232.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02396914
NCID-ZINC04721133