MMsINC Database Search


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MMsINC code: MMs01228222

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

OC(C(O)c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-18-13-10-6-5-9-12(13)17-16(18)15(20)14(19)11-7-3-2-4-8-11/h2-10,14-15,19-20H,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2577 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.86679	SlogP: 2.8905	Reactive groups: 0

Topological Properties
Globularity: 0.0358983	Sterimol/B1: 1.99575	Sterimol/B2: 2.88797	Sterimol/B3: 3.49595
Sterimol/B4: 6.76302	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 497.076	Positive charged surface: 296.332	Negative charged surface: 200.744	Volume: 265.75
Hydrophobic surface: 418.306	Hydrophilic surface: 78.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.