MMsINC Database Search


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MMsINC code: MMs02254715

Type: Ionized
Formula: C₁₂H₈NO₃-

SMILES:

O=C([O-])c1c2c(nc(C=O)c1C)cccc2

InChI:

InChI=1/C12H9NO3/c1-7-10(6-14)13-9-5-3-2-4-8(9)11(7)12(15)16/h2-6H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4988 kcal/mol

Physical Properties
Molecular Weight: 214.2 g/mol	logS: -2.52277	SlogP: 0.71922	Reactive groups: 1

Topological Properties
Globularity: 0.0254903	Sterimol/B1: 2.70344	Sterimol/B2: 2.99222	Sterimol/B3: 4.225
Sterimol/B4: 5.88408	Sterimol/L: 10.9343

Surface and Volume Properties
Accessible surface: 392.125	Positive charged surface: 182.403	Negative charged surface: 203.994	Volume: 193.75
Hydrophobic surface: 232.085	Hydrophilic surface: 160.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02254714
NCID-ZINC01601860