MMsINC Database Search


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MMsINC code: MMs02612855

Type: Neutral
Formula: C₁₃H₈F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1n[nH]cc1-c1ncncc1

InChI:

InChI=1/C13H8F3N5/c14-13(15,16)11-2-1-8(5-18-11)12-9(6-20-21-12)10-3-4-17-7-19-10/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9552 kcal/mol

Physical Properties
Molecular Weight: 291.236 g/mol	logS: -3.46547	SlogP: 3.259	Reactive groups: 0

Topological Properties
Globularity: 0.0441326	Sterimol/B1: 2.097	Sterimol/B2: 3.60599	Sterimol/B3: 3.67324
Sterimol/B4: 6.62015	Sterimol/L: 12.9069

Surface and Volume Properties
Accessible surface: 459.994	Positive charged surface: 237.208	Negative charged surface: 222.787	Volume: 234.125
Hydrophobic surface: 208.182	Hydrophilic surface: 251.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.