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PUBCHEM-ZINC06691666

 MMsINC code: MMs03839214
Type: Neutral
Formula: C22H18N6O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C(/C)\c2ccc(-n3nncc3-c3ccccc3)cc2)cc1
InChI:   InChI=1/C22H18N6O2/c1-16(24-25-19-9-13-21(14-10-19)28(29)30)17-7-11-20(12-8-17)27-22(15-23-26-27)18-5-3-2-4-6-18/h2-15,25H,1H3/b24-16-

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Potential Energy
Epot(MMFF94)=167.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.426 g/mol  logS: -6.17265  SlogP: 4.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135294  Sterimol/B1: 2.3094  Sterimol/B2: 3.54065  Sterimol/B3: 6.32842
  Sterimol/B4: 9.18044  Sterimol/L: 17.4795 
 
 Surface and Volume Properties
  Accessible surface: 654.991  Positive charged surface: 318.869  Negative charged surface: 336.122  Volume: 369.375
  Hydrophobic surface: 500.923  Hydrophilic surface: 154.068
 
 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.