MMsINC Database Search


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MMsINC code: MMs00839217

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O1C(=Cc2c(cccc2)C1=O)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H12N2O3/c1-10-5-4-8-14(17-10)18-15(19)13-9-11-6-2-3-7-12(11)16(20)21-13/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3765 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.14353	SlogP: 2.54002	Reactive groups: 0

Topological Properties
Globularity: 0.00588757	Sterimol/B1: 2.07571	Sterimol/B2: 2.35316	Sterimol/B3: 2.48913
Sterimol/B4: 6.69579	Sterimol/L: 16.4263

Surface and Volume Properties
Accessible surface: 511.15	Positive charged surface: 287.306	Negative charged surface: 223.844	Volume: 257.875
Hydrophobic surface: 397.603	Hydrophilic surface: 113.547

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.