MMsINC Database Search


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MMsINC code: MMs01938030

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₃

SMILES:

FC(F)(F)C1(N=C(N(Cc2cccnc2)C1=O)c1ccccc1)NC(OCC)=O

InChI:

InChI=1/C19H17F3N4O3/c1-2-29-17(28)25-18(19(20,21)22)16(27)26(12-13-7-6-10-23-11-13)15(24-18)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3,(H,25,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5005 kcal/mol

Physical Properties
Molecular Weight: 406.364 g/mol	logS: -4.28125	SlogP: 3.5616	Reactive groups: 1

Topological Properties
Globularity: 0.118129	Sterimol/B1: 3.03955	Sterimol/B2: 4.58891	Sterimol/B3: 5.597
Sterimol/B4: 6.85187	Sterimol/L: 16.1263

Surface and Volume Properties
Accessible surface: 617.796	Positive charged surface: 365.095	Negative charged surface: 252.7	Volume: 343.625
Hydrophobic surface: 418.934	Hydrophilic surface: 198.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.