MMsINC Database Search


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MMsINC code: MMs02612635

Type: Neutral
Formula: C₁₄H₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1n[nH]cc1-c1nccnc1

InChI:

InChI=1/C14H9F3N4/c15-14(16,17)10-3-1-2-9(6-10)13-11(7-20-21-13)12-8-18-4-5-19-12/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.421 kcal/mol

Physical Properties
Molecular Weight: 290.248 g/mol	logS: -3.15155	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.0753884	Sterimol/B1: 2.097	Sterimol/B2: 3.49188	Sterimol/B3: 4.82237
Sterimol/B4: 7.17042	Sterimol/L: 12.8776

Surface and Volume Properties
Accessible surface: 461.555	Positive charged surface: 247.737	Negative charged surface: 213.818	Volume: 241.625
Hydrophobic surface: 248.513	Hydrophilic surface: 213.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.