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MMsINC code: MMs02163340

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cccnc1N1CCCN(CC1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C19H18F3N3O3/c20-19(21,22)15-7-3-8-23-16(15)24-9-4-10-25(12-11-24)17(26)13-5-1-2-6-14(13)18(27)28/h1-3,5-8H,4,9-12H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.117 kcal/mol

Physical Properties
Molecular Weight: 393.365 g/mol	logS: -3.57645	SlogP: 3.4626	Reactive groups: 0

Topological Properties
Globularity: 0.27855	Sterimol/B1: 2.52549	Sterimol/B2: 4.39588	Sterimol/B3: 5.87687
Sterimol/B4: 6.95534	Sterimol/L: 13.1137

Surface and Volume Properties
Accessible surface: 562.009	Positive charged surface: 334.552	Negative charged surface: 227.457	Volume: 330.375
Hydrophobic surface: 376.919	Hydrophilic surface: 185.09

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

MMs02163341
MAYBRIDGE-ZINC04299558