MMsINC Database Search


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MMsINC code: MMs00243070

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)CNC(=O)CC1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16F3N3O2/c1-25-18(27)15-5-3-2-4-14(15)16(24-25)10-17(26)23-11-12-6-8-13(9-7-12)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4125 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -4.9644	SlogP: 3.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0332397	Sterimol/B1: 1.969	Sterimol/B2: 3.61701	Sterimol/B3: 3.61862
Sterimol/B4: 8.97029	Sterimol/L: 18.5281

Surface and Volume Properties
Accessible surface: 612.008	Positive charged surface: 343.913	Negative charged surface: 268.095	Volume: 325.875
Hydrophobic surface: 415.222	Hydrophilic surface: 196.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.