MMsINC Database Search


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MMsINC code: MMs02614634

Type: Neutral
Formula: C₁₉H₁₅F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC=C)c1)-c1cccnc1

InChI:

InChI=1/C19H15F3N4/c1-2-8-24-17-11-16(13-5-3-7-15(10-13)19(20,21)22)25-18(26-17)14-6-4-9-23-12-14/h2-7,9-12H,1,8H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4466 kcal/mol

Physical Properties
Molecular Weight: 356.351 g/mol	logS: -5.77094	SlogP: 5.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0183078	Sterimol/B1: 2.26822	Sterimol/B2: 3.25231	Sterimol/B3: 3.29816
Sterimol/B4: 11.2408	Sterimol/L: 15.934

Surface and Volume Properties
Accessible surface: 606.291	Positive charged surface: 308.802	Negative charged surface: 286.321	Volume: 321
Hydrophobic surface: 369.386	Hydrophilic surface: 236.905

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.