MMsINC Database Search


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MMsINC code: MMs01605052

Type: Neutral
Formula: C₁₈H₁₃F₃N₆O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)NNC(=O)c1n[nH]c3c1cccc3)cccc2

InChI:

InChI=1/C18H13F3N6O2/c19-18(20,21)17-22-12-7-3-4-8-13(12)27(17)9-14(28)24-26-16(29)15-10-5-1-2-6-11(10)23-25-15/h1-8H,9H2,(H,23,25)(H,24,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.026 kcal/mol

Physical Properties
Molecular Weight: 402.336 g/mol	logS: -5.24756	SlogP: 2.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0616501	Sterimol/B1: 2.35532	Sterimol/B2: 5.08	Sterimol/B3: 5.18529
Sterimol/B4: 5.34769	Sterimol/L: 19.0241

Surface and Volume Properties
Accessible surface: 624.779	Positive charged surface: 292.52	Negative charged surface: 326.415	Volume: 326.125
Hydrophobic surface: 355.108	Hydrophilic surface: 269.671

Pharmacophoric Properties
Hydrogen bond donors: 4	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.