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NCID-ZINC01620672

 MMsINC code: MMs02268771
Type: Ionized
Formula: C7H6N3O6-
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C7H7N3O6/c11-5(12)1-2-9-3-4(10(15)16)6(13)8-7(9)14/h3H,1-2H2,(H,11,12)(H,8,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-12.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.14 g/mol  logS: -1.27153  SlogP: -2.2037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785552  Sterimol/B1: 2.58771  Sterimol/B2: 3.26054  Sterimol/B3: 3.74851
  Sterimol/B4: 5.11442  Sterimol/L: 12.2917 
 
 Surface and Volume Properties
  Accessible surface: 386.297  Positive charged surface: 158.024  Negative charged surface: 228.273  Volume: 169.875
  Hydrophobic surface: 80.5931  Hydrophilic surface: 305.7039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02268770
NCID-ZINC01620672