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ENAMINE-ZINC04946016

 MMsINC code: MMs01567976
Type: Neutral
Formula: C16H14N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\1/CCc2c/1n(nc2)CCC#N
InChI:   InChI=1/C16H14N4O2/c17-7-2-8-19-16-13(5-6-14(16)11-18-19)9-12-3-1-4-15(10-12)20(21)22/h1,3-4,9-11H,2,5-6,8H2/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -3.24003  SlogP: 3.45815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866146  Sterimol/B1: 2.18472  Sterimol/B2: 4.02402  Sterimol/B3: 4.85042
  Sterimol/B4: 7.81244  Sterimol/L: 14.2057 
 
 Surface and Volume Properties
  Accessible surface: 529.514  Positive charged surface: 298.131  Negative charged surface: 231.383  Volume: 276.125
  Hydrophobic surface: 352.869  Hydrophilic surface: 176.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.