MMsINC Database Search


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MMsINC code: MMs01970623

Type: Neutral
Formula: C₁₉H₁₉F₃N₄O

SMILES:

FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)Nc1nccc(c1)C

InChI:

InChI=1/C19H19F3N4O/c1-3-11-26-16(14-7-5-4-6-8-14)25-18(17(26)27,19(20,21)22)24-15-12-13(2)9-10-23-15/h4-10,12H,3,11H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.161 kcal/mol

Physical Properties
Molecular Weight: 376.382 g/mol	logS: -4.84171	SlogP: 4.17942	Reactive groups: 1

Topological Properties
Globularity: 0.141466	Sterimol/B1: 2.6359	Sterimol/B2: 3.47355	Sterimol/B3: 5.94297
Sterimol/B4: 7.78346	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 589.484	Positive charged surface: 330.223	Negative charged surface: 259.261	Volume: 334.25
Hydrophobic surface: 419.351	Hydrophilic surface: 170.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.