MMsINC Database Search


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MMsINC code: MMs01989467

Type: Neutral
Formula: C₁₃H₇FN₂O₂

SMILES:

Fc1cc2c3ncccc3c(nc2cc1)C(O)=O

InChI:

InChI=1/C13H7FN2O2/c14-7-3-4-10-9(6-7)11-8(2-1-5-15-11)12(16-10)13(17)18/h1-6H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9324 kcal/mol

Physical Properties
Molecular Weight: 242.209 g/mol	logS: -2.97926	SlogP: 2.6203	Reactive groups: 0

Topological Properties
Globularity: 0.000172512	Sterimol/B1: 2.10309	Sterimol/B2: 2.11562	Sterimol/B3: 3.40224
Sterimol/B4: 7.48323	Sterimol/L: 11.444

Surface and Volume Properties
Accessible surface: 416.314	Positive charged surface: 222.555	Negative charged surface: 182.688	Volume: 207.125
Hydrophobic surface: 284.525	Hydrophilic surface: 131.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01989468
IFLAB-ZINC02456139