MMsINC Database Search


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MMsINC code: MMs02132415

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)C2CC2)c1C

InChI:

InChI=1/C15H16N2O2/c1-10-13(9-16-15(18)12-7-8-12)14(17-19-10)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2728 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.19479	SlogP: 2.94262	Reactive groups: 0

Topological Properties
Globularity: 0.0704589	Sterimol/B1: 2.19806	Sterimol/B2: 3.0037	Sterimol/B3: 3.5087
Sterimol/B4: 9.41579	Sterimol/L: 13.9369

Surface and Volume Properties
Accessible surface: 495.326	Positive charged surface: 275.621	Negative charged surface: 219.705	Volume: 256
Hydrophobic surface: 383.547	Hydrophilic surface: 111.779

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.