MMsINC Database Search


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MMsINC code: MMs00761635

Type: Ionized
Formula: C₁₉H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)/C(=C/c1ccccc1)/C

InChI:

InChI=1/C19H15NO2/c1-13(11-14-7-3-2-4-8-14)18-12-16(19(21)22)15-9-5-6-10-17(15)20-18/h2-12H,1H3,(H,21,22)/p-1/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.081 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -4.62042	SlogP: 3.1588	Reactive groups: 0

Topological Properties
Globularity: 0.147781	Sterimol/B1: 2.07725	Sterimol/B2: 2.37826	Sterimol/B3: 5.0168
Sterimol/B4: 9.02217	Sterimol/L: 13.1274

Surface and Volume Properties
Accessible surface: 519.055	Positive charged surface: 267.816	Negative charged surface: 245.773	Volume: 288.75
Hydrophobic surface: 426.469	Hydrophilic surface: 92.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00761634
CHEMBRIDGE-ZINC04103744