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NCID-ZINC04742441

 MMsINC code: MMs02399067
Type: Neutral
Formula: C14H12N2O2
SMILES:   OC(=O)c1ccc(N=Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C14H12N2O2/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(5-9-13)14(17)18/h2-9H,1H3,(H,17,18)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.721  SlogP: 4.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285911  Sterimol/B1: 2.10315  Sterimol/B2: 2.51224  Sterimol/B3: 3.87119
  Sterimol/B4: 4.06968  Sterimol/L: 16.7388 
 
 Surface and Volume Properties
  Accessible surface: 484.818  Positive charged surface: 259.892  Negative charged surface: 224.926  Volume: 233.75
  Hydrophobic surface: 388.069  Hydrophilic surface: 96.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02399068
NCID-ZINC04742441