MMsINC Database Search


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MMsINC code: MMs01299762

Type: Neutral
Formula: C₁₉H₁₃F₃N₄

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H13F3N4/c1-12-17-15(19(20,21)22)10-16(13-6-5-9-23-11-13)24-18(17)26(25-12)14-7-3-2-4-8-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.301 kcal/mol

Physical Properties
Molecular Weight: 354.335 g/mol	logS: -5.87137	SlogP: 5.12122	Reactive groups: 0

Topological Properties
Globularity: 0.032679	Sterimol/B1: 2.02318	Sterimol/B2: 2.68591	Sterimol/B3: 2.82636
Sterimol/B4: 9.82501	Sterimol/L: 14.1356

Surface and Volume Properties
Accessible surface: 551.406	Positive charged surface: 273.227	Negative charged surface: 268.142	Volume: 307.375
Hydrophobic surface: 428.413	Hydrophilic surface: 122.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.