MMsINC Database Search


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MMsINC code: MMs02097461

Type: Neutral
Formula: C₁₄H₁₅F₃N₄

SMILES:

FC(F)(F)c1nc(nc(N(CC)CC)c1)-c1ncccc1

InChI:

InChI=1/C14H15F3N4/c1-3-21(4-2)12-9-11(14(15,16)17)19-13(20-12)10-7-5-6-8-18-10/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6973 kcal/mol

Physical Properties
Molecular Weight: 296.296 g/mol	logS: -3.78662	SlogP: 3.7151	Reactive groups: 0

Topological Properties
Globularity: 0.0628965	Sterimol/B1: 2.15215	Sterimol/B2: 4.30414	Sterimol/B3: 5.66001
Sterimol/B4: 5.68435	Sterimol/L: 14.1358

Surface and Volume Properties
Accessible surface: 519.881	Positive charged surface: 303.908	Negative charged surface: 215.972	Volume: 264.625
Hydrophobic surface: 321.047	Hydrophilic surface: 198.834

Pharmacophoric Properties
Hydrogen bond donors: 0	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.