MMsINC Database Search


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MMsINC code: MMs00800467

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C)cc1)cc(cc2)C

InChI:

InChI=1/C16H14N2O2/c1-10-3-8-15-14(9-10)18-16(20-15)12-4-6-13(7-5-12)17-11(2)19/h3-9H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2524 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -5.38392	SlogP: 3.76162	Reactive groups: 0

Topological Properties
Globularity: 0.00712272	Sterimol/B1: 2.49359	Sterimol/B2: 2.58009	Sterimol/B3: 3.27307
Sterimol/B4: 5.10288	Sterimol/L: 17.9107

Surface and Volume Properties
Accessible surface: 518.183	Positive charged surface: 305.622	Negative charged surface: 212.56	Volume: 258.25
Hydrophobic surface: 425.586	Hydrophilic surface: 92.597

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.