MMsINC Database Search


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MMsINC code: MMs01432092

Type: Neutral
Formula: C₁₉H₁₇F₃N₄

SMILES:

FC(F)(F)C1CCCN(C1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C19H17F3N4/c20-19(21,22)14-6-4-10-26(12-14)18-15-7-1-2-8-16(15)24-17(25-18)13-5-3-9-23-11-13/h1-3,5,7-9,11,14H,4,6,10,12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0697 kcal/mol

Physical Properties
Molecular Weight: 358.367 g/mol	logS: -5.51231	SlogP: 4.8904	Reactive groups: 0

Topological Properties
Globularity: 0.119918	Sterimol/B1: 2.77965	Sterimol/B2: 4.34748	Sterimol/B3: 4.43311
Sterimol/B4: 9.82408	Sterimol/L: 14.6631

Surface and Volume Properties
Accessible surface: 576.292	Positive charged surface: 333.316	Negative charged surface: 233.606	Volume: 316.75
Hydrophobic surface: 434.207	Hydrophilic surface: 142.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.