MMsINC Database Search


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MMsINC code: MMs02660321

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O(C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C16H13NO/c1-18-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4005 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.41898	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.00532226	Sterimol/B1: 2.37412	Sterimol/B2: 2.37598	Sterimol/B3: 2.40986
Sterimol/B4: 8.40367	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 464.596	Positive charged surface: 273.081	Negative charged surface: 180.443	Volume: 240
Hydrophobic surface: 440.223	Hydrophilic surface: 24.373

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.