MMsINC Database Search


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MMsINC code: MMs02476500

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(c1c2c([nH]c1CC)cccc2)c1ccncc1

InChI:

InChI=1/C16H14N2O/c1-2-13-15(12-5-3-4-6-14(12)18-13)16(19)11-7-9-17-10-8-11/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4176 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.00461	SlogP: 3.35627	Reactive groups: 0

Topological Properties
Globularity: 0.17619	Sterimol/B1: 2.31008	Sterimol/B2: 3.36579	Sterimol/B3: 4.83054
Sterimol/B4: 8.2756	Sterimol/L: 13.2834

Surface and Volume Properties
Accessible surface: 480.422	Positive charged surface: 307.836	Negative charged surface: 168.782	Volume: 250.625
Hydrophobic surface: 396.174	Hydrophilic surface: 84.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.