MMsINC Database Search


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MMsINC code: MMs00061453

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C17H13NO2/c1-11-15(17(19)20)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6722 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -4.75892	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0726344	Sterimol/B1: 2.85289	Sterimol/B2: 2.91488	Sterimol/B3: 3.77262
Sterimol/B4: 7.11878	Sterimol/L: 14.236

Surface and Volume Properties
Accessible surface: 478.255	Positive charged surface: 230.575	Negative charged surface: 241.504	Volume: 256.5
Hydrophobic surface: 391.981	Hydrophilic surface: 86.274

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:

MMs00061452
ASINEX-ZINC00035860