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NCID-ZINC05182323

 MMsINC code: MMs02446774
Type: Neutral
Formula: C17H12N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)/C(=C\C=C/c1ccccc1)/C#N
InChI:   InChI=1/C17H12N2O2/c18-13-16(10-4-8-14-6-2-1-3-7-14)15-9-5-11-17(12-15)19(20)21/h1-12H/b8-4-,16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -5.94207  SlogP: 4.21518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909379  Sterimol/B1: 4.00475  Sterimol/B2: 4.29119  Sterimol/B3: 4.59866
  Sterimol/B4: 5.29227  Sterimol/L: 15.8916 
 
 Surface and Volume Properties
  Accessible surface: 513.57  Positive charged surface: 222.889  Negative charged surface: 290.68  Volume: 266.5
  Hydrophobic surface: 360.707  Hydrophilic surface: 152.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.