MMsINC Database Search


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MMsINC code: MMs02117848

Type: Neutral
Formula: C₁₂H₁₁F₃N₄

SMILES:

FC(F)(F)c1cc(Nc2nc(nc(c2)C)N)ccc1

InChI:

InChI=1/C12H11F3N4/c1-7-5-10(19-11(16)17-7)18-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5897 kcal/mol

Physical Properties
Molecular Weight: 268.242 g/mol	logS: -3.91188	SlogP: 3.44112	Reactive groups: 0

Topological Properties
Globularity: 0.0439942	Sterimol/B1: 2.53998	Sterimol/B2: 2.95904	Sterimol/B3: 3.53038
Sterimol/B4: 5.88117	Sterimol/L: 14.4656

Surface and Volume Properties
Accessible surface: 467.357	Positive charged surface: 244.401	Negative charged surface: 222.955	Volume: 226
Hydrophobic surface: 245.609	Hydrophilic surface: 221.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.