MMsINC Database Search


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MMsINC code: MMs02545470

Type: Neutral
Formula: C₁₂H₁₂F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)Cn1nc(N)cc1C

InChI:

InChI=1/C12H12F3N3/c1-8-5-11(16)17-18(8)7-9-3-2-4-10(6-9)12(13,14)15/h2-6H,7H2,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9788 kcal/mol

Physical Properties
Molecular Weight: 255.243 g/mol	logS: -2.88491	SlogP: 3.41872	Reactive groups: 0

Topological Properties
Globularity: 0.145777	Sterimol/B1: 2.27086	Sterimol/B2: 3.48788	Sterimol/B3: 3.53282
Sterimol/B4: 7.13893	Sterimol/L: 12.5457

Surface and Volume Properties
Accessible surface: 443.646	Positive charged surface: 224.438	Negative charged surface: 219.208	Volume: 222.625
Hydrophobic surface: 235.375	Hydrophilic surface: 208.271

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