MMsINC Database Search


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MMsINC code: MMs01698724

Type: Neutral
Formula: C₁₈H₁₄F₃N₅O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H14F3N5O2/c1-11(27)12-4-3-7-15(9-12)22-16(28)10-26-24-17(23-25-26)13-5-2-6-14(8-13)18(19,20)21/h2-9H,10H2,1H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.42 kcal/mol

Physical Properties
Molecular Weight: 389.337 g/mol	logS: -5.28038	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 0.06209	Sterimol/B1: 2.51641	Sterimol/B2: 4.26076	Sterimol/B3: 4.42285
Sterimol/B4: 7.88021	Sterimol/L: 17.9045

Surface and Volume Properties
Accessible surface: 636.718	Positive charged surface: 289.192	Negative charged surface: 347.526	Volume: 327.875
Hydrophobic surface: 388.526	Hydrophilic surface: 248.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.