MMsINC Database Search


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MMsINC code: MMs00121276

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O1c2c(N(CCC(=O)Nc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C16H14N2O3/c19-15(17-12-6-2-1-3-7-12)10-11-18-13-8-4-5-9-14(13)21-16(18)20/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6378 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.93472	SlogP: 3.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0474183	Sterimol/B1: 3.14121	Sterimol/B2: 3.39169	Sterimol/B3: 3.83166
Sterimol/B4: 5.60424	Sterimol/L: 16.6996

Surface and Volume Properties
Accessible surface: 515.087	Positive charged surface: 297.434	Negative charged surface: 217.653	Volume: 265.125
Hydrophobic surface: 406.759	Hydrophilic surface: 108.328

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.