MMsINC Database Search


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MMsINC code: MMs02375746

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1c2c(ncc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H11NO2/c18-16(19)15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1901 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.62965	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0633271	Sterimol/B1: 3.13783	Sterimol/B2: 3.5901	Sterimol/B3: 4.11298
Sterimol/B4: 4.50807	Sterimol/L: 14.4136

Surface and Volume Properties
Accessible surface: 455.483	Positive charged surface: 222.03	Negative charged surface: 225.583	Volume: 237.75
Hydrophobic surface: 366.025	Hydrophilic surface: 89.458

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:

MMs02375745
NCID-ZINC01869564