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CHEMBRIDGE-ZINC04950453

 MMsINC code: MMs00813611
Type: Neutral
Formula: C17H15N3O4
SMILES:   OC(C(=O)N\N=C\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-16(14-6-2-1-3-7-14)17(22)19-18-12-4-5-13-8-10-15(11-9-13)20(23)24/h1-12,16,21H,(H,19,22)/b5-4+,18-12+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=116.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.63166  SlogP: 2.5391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440914  Sterimol/B1: 2.81169  Sterimol/B2: 2.89914  Sterimol/B3: 5.01646
  Sterimol/B4: 6.20315  Sterimol/L: 18.6648 
 
 Surface and Volume Properties
  Accessible surface: 597.904  Positive charged surface: 276.82  Negative charged surface: 321.084  Volume: 297.25
  Hydrophobic surface: 395.954  Hydrophilic surface: 201.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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.