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NCID-ZINC00001813

 MMsINC code: MMs02212756
Type: Neutral
Formula: C7H7N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C
InChI:   InChI=1/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-4H,1H3,(H,9,11)/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -2.63067  SlogP: 0.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00632213  Sterimol/B1: 2.09838  Sterimol/B2: 2.51214  Sterimol/B3: 4.26745
  Sterimol/B4: 4.49707  Sterimol/L: 13.9288 
 
 Surface and Volume Properties
  Accessible surface: 401.618  Positive charged surface: 195.943  Negative charged surface: 205.675  Volume: 163.5
  Hydrophobic surface: 188.94  Hydrophilic surface: 212.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02212757
NCID-ZINC00001813