MMsINC Database Search


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MMsINC code: MMs00060820

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6346 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.43244	SlogP: 2.1031	Reactive groups: 0

Topological Properties
Globularity: 0.00883817	Sterimol/B1: 2.38495	Sterimol/B2: 2.39129	Sterimol/B3: 3.28268
Sterimol/B4: 4.68661	Sterimol/L: 15.197

Surface and Volume Properties
Accessible surface: 459.46	Positive charged surface: 242.595	Negative charged surface: 216.865	Volume: 232.25
Hydrophobic surface: 360.533	Hydrophilic surface: 98.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00060819
ASINEX-ZINC00033845