MMsINC Database Search


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MMsINC code: MMs01208640

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(nc1Cc1cc(NC(=O)C)ccc1)cccc2

InChI:

InChI=1/C16H14N2O2/c1-11(19)17-13-6-4-5-12(9-13)10-16-18-14-7-2-3-8-15(14)20-16/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2717 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.85909	SlogP: 3.37697	Reactive groups: 0

Topological Properties
Globularity: 0.075822	Sterimol/B1: 2.55729	Sterimol/B2: 2.93561	Sterimol/B3: 4.35437
Sterimol/B4: 6.50775	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 511.601	Positive charged surface: 311.563	Negative charged surface: 200.038	Volume: 258.25
Hydrophobic surface: 425.211	Hydrophilic surface: 86.39

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.