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MMsINC code: MMs01011334

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.8 kcal/mol

Physical Properties
Molecular Weight: 347.349 g/mol	logS: -7.17518	SlogP: 4.43762	Reactive groups: 0

Topological Properties
Globularity: 0.0199657	Sterimol/B1: 2.90243	Sterimol/B2: 3.16867	Sterimol/B3: 4.58942
Sterimol/B4: 5.27481	Sterimol/L: 18.0333

Surface and Volume Properties
Accessible surface: 563.953	Positive charged surface: 299.881	Negative charged surface: 254.164	Volume: 315.5
Hydrophobic surface: 408.224	Hydrophilic surface: 155.729

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01011335
CHEMDIV-ZINC06748944