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CHEMSTAR-ZINC04017747

 MMsINC code: MMs01088282
Type: Neutral
Formula: C15H11N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C15H11N3O2/c19-18(20)13-8-6-12(7-9-13)15-10-14(16-17-15)11-4-2-1-3-5-11/h1-10H,(H,16,17)

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Potential Energy
Epot(MMFF94)=75.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -5.40151  SlogP: 3.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.44956e-07  Sterimol/B1: 2.09755  Sterimol/B2: 2.10431  Sterimol/B3: 3.43375
  Sterimol/B4: 4.8647  Sterimol/L: 16.917 
 
 Surface and Volume Properties
  Accessible surface: 487.458  Positive charged surface: 210.346  Negative charged surface: 277.112  Volume: 245.75
  Hydrophobic surface: 342.76  Hydrophilic surface: 144.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.