MMsINC Database Search


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MMsINC code: MMs02152660

Type: Neutral
Formula: C₁₉H₁₇F₃N₆

SMILES:

FC(F)(F)c1cc(ccc1)-c1nn(c(N)c1)-c1nc2n(nc(c2c(c1)C)C)C

InChI:

InChI=1/C19H17F3N6/c1-10-7-16(24-18-17(10)11(2)25-27(18)3)28-15(23)9-14(26-28)12-5-4-6-13(8-12)19(20,21)22/h4-9H,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.663 kcal/mol

Physical Properties
Molecular Weight: 386.381 g/mol	logS: -6.27688	SlogP: 4.70954	Reactive groups: 0

Topological Properties
Globularity: 0.0199141	Sterimol/B1: 2.01364	Sterimol/B2: 2.14058	Sterimol/B3: 3.70832
Sterimol/B4: 8.36037	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 628.379	Positive charged surface: 329.428	Negative charged surface: 292.893	Volume: 339.75
Hydrophobic surface: 434.239	Hydrophilic surface: 194.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.