MMsINC Database Search


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MMsINC code: MMs02256715

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])c1n(c2c(c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C16H13NO2/c18-16(19)15-10-13-8-4-5-9-14(13)17(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7379 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.71946	SlogP: 2.3195	Reactive groups: 0

Topological Properties
Globularity: 0.133133	Sterimol/B1: 2.10927	Sterimol/B2: 3.25527	Sterimol/B3: 4.63723
Sterimol/B4: 7.07642	Sterimol/L: 12.7571

Surface and Volume Properties
Accessible surface: 454.505	Positive charged surface: 221.648	Negative charged surface: 227.494	Volume: 244.75
Hydrophobic surface: 371.455	Hydrophilic surface: 83.05

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:

MMs02256714
NCID-ZINC01604208