MMsINC Database Search


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MMsINC code: MMs02347018

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O\N=C(\c1cc2c(nccc2)cc1)/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0061 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.86145	SlogP: 3.4614	Reactive groups: 0

Topological Properties
Globularity: 0.0461044	Sterimol/B1: 2.36089	Sterimol/B2: 3.08665	Sterimol/B3: 3.63771
Sterimol/B4: 6.44954	Sterimol/L: 14.4834

Surface and Volume Properties
Accessible surface: 471.276	Positive charged surface: 274.223	Negative charged surface: 192.865	Volume: 242.75
Hydrophobic surface: 381.47	Hydrophilic surface: 89.806

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.