MMsINC Database Search


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MMsINC code: MMs00004330

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9945 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.338	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.000105459	Sterimol/B1: 2.10626	Sterimol/B2: 2.10939	Sterimol/B3: 4.39641
Sterimol/B4: 6.30627	Sterimol/L: 14.1974

Surface and Volume Properties
Accessible surface: 464.939	Positive charged surface: 236.218	Negative charged surface: 217.649	Volume: 240
Hydrophobic surface: 355.556	Hydrophilic surface: 109.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00004331
ACROSORGANICS-ZINC00125047