MMsINC Database Search


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MMsINC code: MMs02236079

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C(c1ccncc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H9NO3/c15-12(9-4-2-1-3-5-9)10-6-7-14-8-11(10)13(16)17/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8944 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -2.4294	SlogP: 0.6761	Reactive groups: 0

Topological Properties
Globularity: 0.165847	Sterimol/B1: 2.94217	Sterimol/B2: 4.21666	Sterimol/B3: 4.52988
Sterimol/B4: 4.81364	Sterimol/L: 11.8505

Surface and Volume Properties
Accessible surface: 413.05	Positive charged surface: 216.703	Negative charged surface: 196.347	Volume: 207.875
Hydrophobic surface: 294.772	Hydrophilic surface: 118.278

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:

MMs02236078
NCID-ZINC01577908