MMsINC Database Search


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MMsINC code: MMs00612212

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(c2c(cccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13NO2/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(17)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2286 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.07953	SlogP: 3.10404	Reactive groups: 0

Topological Properties
Globularity: 0.128866	Sterimol/B1: 2.24353	Sterimol/B2: 3.98865	Sterimol/B3: 4.00628
Sterimol/B4: 7.25989	Sterimol/L: 13.7356

Surface and Volume Properties
Accessible surface: 461.092	Positive charged surface: 233.029	Negative charged surface: 228.063	Volume: 243.75
Hydrophobic surface: 402.756	Hydrophilic surface: 58.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.