MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01302762

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O

SMILES:

FC(F)(F)c1cc2ncn(c2cc1)\C=C\NC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C19H17F3N4O/c1-25(2)15-5-3-4-13(10-15)18(27)23-8-9-26-12-24-16-11-14(19(20,21)22)6-7-17(16)26/h3-12H,1-2H3,(H,23,27)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.277 kcal/mol

Physical Properties
Molecular Weight: 374.366 g/mol	logS: -4.66234	SlogP: 4.2908	Reactive groups: 0

Topological Properties
Globularity: 0.00426025	Sterimol/B1: 2.635	Sterimol/B2: 2.64142	Sterimol/B3: 4.51629
Sterimol/B4: 4.61963	Sterimol/L: 20.7096

Surface and Volume Properties
Accessible surface: 624.739	Positive charged surface: 330.322	Negative charged surface: 294.416	Volume: 333.375
Hydrophobic surface: 447.977	Hydrophilic surface: 176.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.