MMsINC Database Search


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MMsINC code: MMs00630387

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccc(cc1)C

InChI:

InChI=1/C16H14N2/c1-12-6-8-14(9-7-12)17-10-13-11-18-16-5-3-2-4-15(13)16/h2-11,18H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.414 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.07344	SlogP: 4.22692	Reactive groups: 0

Topological Properties
Globularity: 0.023457	Sterimol/B1: 2.75887	Sterimol/B2: 2.81042	Sterimol/B3: 4.43514
Sterimol/B4: 4.98744	Sterimol/L: 15.4898

Surface and Volume Properties
Accessible surface: 489.721	Positive charged surface: 271.744	Negative charged surface: 211.38	Volume: 245
Hydrophobic surface: 424.635	Hydrophilic surface: 65.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.