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CHEMSTAR-ZINC04501983

 MMsINC code: MMs01112455
Type: Neutral
Formula: C18H13N3O5
SMILES:   Oc1cc2c(cc1C(=O)N\N=C/c1cc(O)ccc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C18H13N3O5/c22-14-5-6-16(21(25)26)13(7-14)10-19-20-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,22-23H,(H,20,24)/b19-10-

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Potential Energy
Epot(MMFF94)=151.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.318 g/mol  logS: -5.48236  SlogP: 2.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471055  Sterimol/B1: 2.5484  Sterimol/B2: 2.86887  Sterimol/B3: 4.49379
  Sterimol/B4: 8.00242  Sterimol/L: 15.7145 
 
 Surface and Volume Properties
  Accessible surface: 548.613  Positive charged surface: 271.659  Negative charged surface: 266.951  Volume: 303.75
  Hydrophobic surface: 318.904  Hydrophilic surface: 229.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.