MMsINC Database Search


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MMsINC code: MMs02611547

Type: Neutral
Formula: C₁₉H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)N1CC2=C(N=C3N(C=CC=C3)C2=O)CC1

InChI:

InChI=1/C19H15F3N4O2/c20-19(21,22)13-5-1-2-6-15(13)24-18(28)25-10-8-14-12(11-25)17(27)26-9-4-3-7-16(26)23-14/h1-7,9H,8,10-11H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6326 kcal/mol

Physical Properties
Molecular Weight: 388.349 g/mol	logS: -4.6152	SlogP: 3.8328	Reactive groups: 0

Topological Properties
Globularity: 0.0475933	Sterimol/B1: 2.32018	Sterimol/B2: 4.58012	Sterimol/B3: 4.79586
Sterimol/B4: 5.10055	Sterimol/L: 17.7092

Surface and Volume Properties
Accessible surface: 579.485	Positive charged surface: 292.157	Negative charged surface: 287.329	Volume: 320.625
Hydrophobic surface: 412.016	Hydrophilic surface: 167.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.