MMsINC Database Search


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MMsINC code: MMs03518112

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccccc1\C=N/N=C\C=C/c1ccccc1

InChI:

InChI=1/C16H14N2O/c19-16-11-5-4-10-15(16)13-18-17-12-6-9-14-7-2-1-3-8-14/h1-13,19H/b9-6-,17-12-,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.547 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.63677	SlogP: 3.5103	Reactive groups: 0

Topological Properties
Globularity: 0.0403956	Sterimol/B1: 2.61957	Sterimol/B2: 2.73359	Sterimol/B3: 3.4902
Sterimol/B4: 6.01484	Sterimol/L: 15.658

Surface and Volume Properties
Accessible surface: 504.393	Positive charged surface: 302.496	Negative charged surface: 201.897	Volume: 252.75
Hydrophobic surface: 413.111	Hydrophilic surface: 91.282

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.