MMsINC Database Search


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MMsINC code: MMs00480676

Type: Ionized
Formula: C₁₄H₉N₂O₃-

SMILES:

Oc1ccccc1-c1[nH]c2c(n1)cccc2C(=O)[O-]

InChI:

InChI=1/C14H10N2O3/c17-11-7-2-1-4-8(11)13-15-10-6-3-5-9(14(18)19)12(10)16-13/h1-7,17H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.149 kcal/mol

Physical Properties
Molecular Weight: 253.237 g/mol	logS: -4.35814	SlogP: 1.299	Reactive groups: 0

Topological Properties
Globularity: 7.54907e-09	Sterimol/B1: 2.09708	Sterimol/B2: 2.09777	Sterimol/B3: 3.44847
Sterimol/B4: 5.92771	Sterimol/L: 13.8627

Surface and Volume Properties
Accessible surface: 444.057	Positive charged surface: 215.51	Negative charged surface: 228.547	Volume: 225.25
Hydrophobic surface: 311.524	Hydrophilic surface: 132.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00480675
AURORAFEINCHEMIE-ZINC06740878