MMsINC Database Search


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MMsINC code: MMs03077168

Type: Neutral
Formula: C₁₈H₁₉F₃N₆O

SMILES:

FC(F)(F)c1cc(N(Cc2cnc3nc(nc(N)c3c2C)N)C)c(OC)cc1

InChI:

InChI=1/C18H19F3N6O/c1-9-10(7-24-16-14(9)15(22)25-17(23)26-16)8-27(2)12-6-11(18(19,20)21)4-5-13(12)28-3/h4-7H,8H2,1-3H3,(H4,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.025 kcal/mol

Physical Properties
Molecular Weight: 392.385 g/mol	logS: -5.74426	SlogP: 3.73932	Reactive groups: 0

Topological Properties
Globularity: 0.06066	Sterimol/B1: 2.3801	Sterimol/B2: 4.33861	Sterimol/B3: 4.92182
Sterimol/B4: 6.02853	Sterimol/L: 17.1721

Surface and Volume Properties
Accessible surface: 595.918	Positive charged surface: 380.715	Negative charged surface: 209.83	Volume: 337.5
Hydrophobic surface: 292.215	Hydrophilic surface: 303.703

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.