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IFLAB-ZINC03864919

 MMsINC code: MMs02005518
Type: Neutral
Formula: C19H14N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C19H14N4O3/c24-19-11-10-18(23(25)26)12-14(19)13-20-15-6-8-17(9-7-15)22-21-16-4-2-1-3-5-16/h1-13,24H/b20-13+,22-21+

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Potential Energy
Epot(MMFF94)=106.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.346 g/mol  logS: -5.6307  SlogP: 5.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118438  Sterimol/B1: 2.86514  Sterimol/B2: 2.8743  Sterimol/B3: 4.50061
  Sterimol/B4: 4.84986  Sterimol/L: 20.9811 
 
 Surface and Volume Properties
  Accessible surface: 615.868  Positive charged surface: 300.312  Negative charged surface: 315.556  Volume: 319.125
  Hydrophobic surface: 484.982  Hydrophilic surface: 130.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.