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CHEMSTAR-ZINC04519748

 MMsINC code: MMs01114189
Type: Neutral
Formula: C23H16N6O2
SMILES:   O=[N+]([O-])c1cc(ccc1N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)C#N
InChI:   InChI=1/C23H16N6O2/c24-14-17-11-12-21(22(13-17)29(30)31)26-25-15-19-16-28(20-9-5-2-6-10-20)27-23(19)18-7-3-1-4-8-18/h1-13,15-16,26H/b25-15+

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Potential Energy
Epot(MMFF94)=129.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.421 g/mol  logS: -6.69716  SlogP: 4.76518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138607  Sterimol/B1: 2.55615  Sterimol/B2: 2.83471  Sterimol/B3: 2.88027
  Sterimol/B4: 12.4262  Sterimol/L: 18.0176 
 
 Surface and Volume Properties
  Accessible surface: 699.778  Positive charged surface: 316.131  Negative charged surface: 383.647  Volume: 380.75
  Hydrophobic surface: 490.339  Hydrophilic surface: 209.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.