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MMsINC code: MMs02543893

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)\C=C\c1n2c(nc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C16H12N2O2/c19-15(20)10-9-13-16(12-6-2-1-3-7-12)17-14-8-4-5-11-18(13)14/h1-11H,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6313 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.63904	SlogP: 3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0576224	Sterimol/B1: 2.8296	Sterimol/B2: 3.09408	Sterimol/B3: 3.32945
Sterimol/B4: 7.3979	Sterimol/L: 13.7311

Surface and Volume Properties
Accessible surface: 483.95	Positive charged surface: 255.964	Negative charged surface: 227.986	Volume: 252.25
Hydrophobic surface: 375.725	Hydrophilic surface: 108.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02543894
OAKWOOD-ZINC02510929