MMsINC Database Search


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MMsINC code: MMs02334513

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1nc(c2c(c1)cccc2)-c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-16(19)14-10-12-8-4-5-9-13(12)15(17-14)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)=89.5009 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.78257	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0852009	Sterimol/B1: 3.33866	Sterimol/B2: 3.38277	Sterimol/B3: 5.26967
Sterimol/B4: 6.46264	Sterimol/L: 12.6484

Surface and Volume Properties
Accessible surface: 462.712	Positive charged surface: 218.432	Negative charged surface: 234.565	Volume: 238.375
Hydrophobic surface: 361.458	Hydrophilic surface: 101.254

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:

MMs02334512
NCID-ZINC01706097