MMsINC Database Search


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MMsINC code: MMs01386463

Type: Neutral
Formula: C₁₈H₁₂F₃N₅O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nn(nn1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H12F3N5O/c19-18(20,21)12-5-3-4-11(8-12)17-23-25-26(24-17)10-16(27)14-9-22-15-7-2-1-6-13(14)15/h1-9,22H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5929 kcal/mol

Physical Properties
Molecular Weight: 371.322 g/mol	logS: -5.36083	SlogP: 4.301	Reactive groups: 0

Topological Properties
Globularity: 0.0512461	Sterimol/B1: 2.54388	Sterimol/B2: 3.43341	Sterimol/B3: 4.92243
Sterimol/B4: 6.79832	Sterimol/L: 18.7815

Surface and Volume Properties
Accessible surface: 598.325	Positive charged surface: 248.293	Negative charged surface: 344.188	Volume: 309.25
Hydrophobic surface: 360.891	Hydrophilic surface: 237.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.