MMsINC Database Search


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MMsINC code: MMs00128263

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3411 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.56654	SlogP: 2.3195	Reactive groups: 0

Topological Properties
Globularity: 0.147904	Sterimol/B1: 2.92591	Sterimol/B2: 4.92677	Sterimol/B3: 5.23406
Sterimol/B4: 5.31359	Sterimol/L: 13.0063

Surface and Volume Properties
Accessible surface: 464.097	Positive charged surface: 232.276	Negative charged surface: 226.497	Volume: 245.25
Hydrophobic surface: 356.151	Hydrophilic surface: 107.946

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

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Parent related molecule:

MMs00128262
ASINEX-ZINC00402756