MMsINC Database Search


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MMsINC code: MMs02614627

Type: Neutral
Formula: C₁₉H₁₅F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC=C)c1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7432 kcal/mol

Physical Properties
Molecular Weight: 356.351 g/mol	logS: -5.73974	SlogP: 5.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0182535	Sterimol/B1: 2.26642	Sterimol/B2: 3.26375	Sterimol/B3: 4.0437
Sterimol/B4: 10.612	Sterimol/L: 15.9452

Surface and Volume Properties
Accessible surface: 610.885	Positive charged surface: 308.124	Negative charged surface: 297.605	Volume: 319.75
Hydrophobic surface: 374.758	Hydrophilic surface: 236.127

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.