MMsINC Database Search


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MMsINC code: MMs00094455

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cccnc1

InChI:

InChI=1/C13H10N2O3/c16-12(9-4-3-7-14-8-9)15-11-6-2-1-5-10(11)13(17)18/h1-8H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9803 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -2.32658	SlogP: 0.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0127708	Sterimol/B1: 2.46683	Sterimol/B2: 2.65376	Sterimol/B3: 3.58582
Sterimol/B4: 5.6051	Sterimol/L: 14.157

Surface and Volume Properties
Accessible surface: 434.195	Positive charged surface: 235.784	Negative charged surface: 198.411	Volume: 218.875
Hydrophobic surface: 309.767	Hydrophilic surface: 124.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00094454
ASINEX-ZINC00226803