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MMsINC code: MMs01011349

Type: Ionized
Formula: C₂₀H₁₃FN₃O₂-

SMILES:

Fc1ccc(cc1)-c1nc2[nH]nc(c2c(c1)C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H14FN3O2/c1-11-2-4-13(5-3-11)18-17-15(20(25)26)10-16(22-19(17)24-23-18)12-6-8-14(21)9-7-12/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7845 kcal/mol

Physical Properties
Molecular Weight: 346.341 g/mol	logS: -7.43563	SlogP: 3.10292	Reactive groups: 0

Topological Properties
Globularity: 0.0336645	Sterimol/B1: 2.97156	Sterimol/B2: 3.30274	Sterimol/B3: 3.96979
Sterimol/B4: 5.63632	Sterimol/L: 18.552

Surface and Volume Properties
Accessible surface: 576.212	Positive charged surface: 288.056	Negative charged surface: 279.585	Volume: 312.5
Hydrophobic surface: 434.022	Hydrophilic surface: 142.19

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

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Parent related molecule:

MMs01011348
CHEMDIV-ZINC06748951