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NCID-ZINC05329247

 MMsINC code: MMs02451817
Type: Neutral
Formula: C17H11N3O3
SMILES:   OC(=O)c1ccccc1N=Nc1c2c(ccc1N=O)cccc2
InChI:   InChI=1/C17H11N3O3/c21-17(22)13-7-3-4-8-14(13)18-19-16-12-6-2-1-5-11(12)9-10-15(16)20-23/h1-10H,(H,21,22)/b19-18+

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Potential Energy
Epot(MMFF94)=105.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.293 g/mol  logS: -5.5819  SlogP: 5.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10751e-06  Sterimol/B1: 2.09758  Sterimol/B2: 2.1024  Sterimol/B3: 3.50847
  Sterimol/B4: 6.98222  Sterimol/L: 14.4529 
 
 Surface and Volume Properties
  Accessible surface: 507.624  Positive charged surface: 249.904  Negative charged surface: 246.648  Volume: 274.25
  Hydrophobic surface: 427.372  Hydrophilic surface: 80.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02451818
NCID-ZINC05329247