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MMsINC code: MMs02980665

Type: Ionized
Formula: C₁₇H₁₀F₃N₂O₂-

SMILES:

FC(F)(F)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)[O-])ccc1

InChI:

InChI=1/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-15-9-13(16(23)24)12-6-1-2-7-14(12)22-15/h1-9H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3804 kcal/mol

Physical Properties
Molecular Weight: 331.273 g/mol	logS: -5.1914	SlogP: 3.6722	Reactive groups: 0

Topological Properties
Globularity: 0.0215479	Sterimol/B1: 3.07238	Sterimol/B2: 3.15307	Sterimol/B3: 3.48423
Sterimol/B4: 6.97272	Sterimol/L: 15.7698

Surface and Volume Properties
Accessible surface: 521.388	Positive charged surface: 203.898	Negative charged surface: 312.841	Volume: 277.125
Hydrophobic surface: 304.133	Hydrophilic surface: 217.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02980664
PUBCHEM-ZINC03018341