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PUBCHEM-ZINC00269335

 MMsINC code: MMs02648467
Type: Neutral
Formula: C20H16N4O2
SMILES:   O=[N+]([O-])c1cc(Nc2ccc(cc2)C)c2c(n(nc2)-c2ccccc2)c1
InChI:   InChI=1/C20H16N4O2/c1-14-7-9-15(10-8-14)22-19-11-17(24(25)26)12-20-18(19)13-21-23(20)16-5-3-2-4-6-16/h2-13,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -6.26994  SlogP: 4.98572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281413  Sterimol/B1: 2.88652  Sterimol/B2: 3.36782  Sterimol/B3: 5.1045
  Sterimol/B4: 5.39071  Sterimol/L: 18.5129 
 
 Surface and Volume Properties
  Accessible surface: 584.807  Positive charged surface: 299.22  Negative charged surface: 280.529  Volume: 322.125
  Hydrophobic surface: 478.47  Hydrophilic surface: 106.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.