MMsINC Database Search


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MMsINC code: MMs01022866

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C1C(=C(Nc2cccnc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C16H12N2O2/c1-10-4-6-11(7-5-10)13-14(16(20)15(13)19)18-12-3-2-8-17-9-12/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.589 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.55752	SlogP: 2.36502	Reactive groups: 1

Topological Properties
Globularity: 0.0621379	Sterimol/B1: 2.68516	Sterimol/B2: 3.36335	Sterimol/B3: 3.48976
Sterimol/B4: 6.76627	Sterimol/L: 15.9063

Surface and Volume Properties
Accessible surface: 502.388	Positive charged surface: 291.752	Negative charged surface: 210.636	Volume: 254.5
Hydrophobic surface: 379.293	Hydrophilic surface: 123.095

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.