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PUBCHEM-ZINC05828507

 MMsINC code: MMs03403980
Type: Neutral
Formula: C9H8N3O7-
SMILES:   O=C1C(=[N+]([O-])[O-])C=C(C=C1[N+](=O)[O-])CC(N)C(O)=O
InChI:   InChI=1/C9H8N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5H,1,10H2,(H-,13,14,15,16,17)/q-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.177 g/mol  logS: -2.71042  SlogP: -1.0928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0715926  Sterimol/B1: 2.45695  Sterimol/B2: 3.83433  Sterimol/B3: 4.12025
  Sterimol/B4: 6.56279  Sterimol/L: 12.3671 
 
 Surface and Volume Properties
  Accessible surface: 432.353  Positive charged surface: 168.593  Negative charged surface: 263.76  Volume: 204.125
  Hydrophobic surface: 93.7386  Hydrophilic surface: 338.6144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.