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MMsINC code: MMs01271133

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)CC

InChI:

InChI=1/C19H17F3N4O2/c1-2-26(9-15-23-13-6-4-3-5-11(13)19(28)25-15)10-16(27)24-14-8-7-12(20)17(21)18(14)22/h3-8H,2,9-10H2,1H3,(H,24,27)(H,23,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.043 kcal/mol

Physical Properties
Molecular Weight: 390.365 g/mol	logS: -5.29792	SlogP: 2.8379	Reactive groups: 0

Topological Properties
Globularity: 0.112622	Sterimol/B1: 2.25505	Sterimol/B2: 3.12244	Sterimol/B3: 5.44189
Sterimol/B4: 7.7479	Sterimol/L: 17.8145

Surface and Volume Properties
Accessible surface: 619.471	Positive charged surface: 348.974	Negative charged surface: 270.496	Volume: 332.125
Hydrophobic surface: 487.527	Hydrophilic surface: 131.944

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

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Ions/Tautomers related molecules

MMs01271134
ENAMINE-ZINC02644514