MMsINC Database Search


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MMsINC code: MMs03419895

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccccc1\C=N/c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H12N2O/c19-16-6-2-1-4-13(16)11-18-14-7-8-15-12(10-14)5-3-9-17-15/h1-11,19H/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.813 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.53621	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.126041	Sterimol/B1: 2.13502	Sterimol/B2: 3.08277	Sterimol/B3: 5.07633
Sterimol/B4: 5.95152	Sterimol/L: 13.2064

Surface and Volume Properties
Accessible surface: 453.499	Positive charged surface: 284.185	Negative charged surface: 166.892	Volume: 242.75
Hydrophobic surface: 357.853	Hydrophilic surface: 95.646

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.