MMsINC Database Search


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MMsINC code: MMs02099472

Type: Neutral
Formula: C₁₁H₈F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(ncc1)N

InChI:

InChI=1/C11H8F3N3/c12-11(13,14)8-3-1-2-7(6-8)9-4-5-16-10(15)17-9/h1-6H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6816 kcal/mol

Physical Properties
Molecular Weight: 239.2 g/mol	logS: -4.06209	SlogP: 3.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0132858	Sterimol/B1: 2.097	Sterimol/B2: 2.45919	Sterimol/B3: 2.96331
Sterimol/B4: 6.1821	Sterimol/L: 11.949

Surface and Volume Properties
Accessible surface: 411.212	Positive charged surface: 198.01	Negative charged surface: 207.667	Volume: 196.375
Hydrophobic surface: 199.096	Hydrophilic surface: 212.116

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

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Ions/Tautomers related molecules: no related molecules available.