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PUBCHEM-ZINC06535396

 MMsINC code: MMs03786498
Type: Ionized
Formula: C12H7N6O4-
SMILES:   O=C1NC(=O)N=C2NC(=NC12)N=Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H8N6O4/c19-9-7-8(15-12(22)16-9)14-11(13-7)18-17-6-3-1-5(2-4-6)10(20)21/h1-4,7H,(H,20,21)(H2,13,14,15,16,19,22)/p-1/b18-17+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.226 g/mol  logS: -3.40257  SlogP: -0.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343476  Sterimol/B1: 2.67976  Sterimol/B2: 2.69572  Sterimol/B3: 3.6564
  Sterimol/B4: 4.85372  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 502.546  Positive charged surface: 231.313  Negative charged surface: 271.234  Volume: 235.875
  Hydrophobic surface: 175.665  Hydrophilic surface: 326.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03786497
PUBCHEM-ZINC06535396