MMsINC Database Search


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MMsINC code: MMs01971909

Type: Neutral
Formula: C₁₉H₁₉F₃N₄O

SMILES:

FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)Nc1ncccc1C

InChI:

InChI=1/C19H19F3N4O/c1-3-12-26-16(14-9-5-4-6-10-14)25-18(17(26)27,19(20,21)22)24-15-13(2)8-7-11-23-15/h4-11H,3,12H2,1-2H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.517 kcal/mol

Physical Properties
Molecular Weight: 376.382 g/mol	logS: -4.52826	SlogP: 4.17942	Reactive groups: 1

Topological Properties
Globularity: 0.128179	Sterimol/B1: 2.18608	Sterimol/B2: 3.27877	Sterimol/B3: 5.09986
Sterimol/B4: 7.84935	Sterimol/L: 15.4128

Surface and Volume Properties
Accessible surface: 592.737	Positive charged surface: 335.506	Negative charged surface: 257.231	Volume: 332.875
Hydrophobic surface: 454.047	Hydrophilic surface: 138.69

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.