MMsINC Database Search


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MMsINC code: MMs02182763

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O=C/1NC(=O)c2c(cccc2)\C\1=C\c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-15-13-9-5-4-8-12(13)14(16(19)17-15)10-11-6-2-1-3-7-11/h1-10H,(H,17,18,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0037 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.32403	SlogP: 2.4972	Reactive groups: 0

Topological Properties
Globularity: 0.0456171	Sterimol/B1: 2.94284	Sterimol/B2: 3.14304	Sterimol/B3: 4.41742
Sterimol/B4: 4.68372	Sterimol/L: 14.2619

Surface and Volume Properties
Accessible surface: 446.294	Positive charged surface: 241.024	Negative charged surface: 205.27	Volume: 237.625
Hydrophobic surface: 346.265	Hydrophilic surface: 100.029

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.