MMsINC Database Search


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MMsINC code: MMs02007358

Type: Neutral
Formula: C₁₂H₁₂F₃N₃O₃

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(=O)C)c1cccnc1

InChI:

InChI=1/C12H12F3N3O3/c1-6(19)8-9(7-3-2-4-16-5-7)17-10(20)18-11(8,21)12(13,14)15/h2-5,8-9,21H,1H3,(H2,17,18,20)/t8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5981 kcal/mol

Physical Properties
Molecular Weight: 303.24 g/mol	logS: -1.29453	SlogP: 1.407	Reactive groups: 0

Topological Properties
Globularity: 0.240832	Sterimol/B1: 2.13723	Sterimol/B2: 3.13335	Sterimol/B3: 4.44442
Sterimol/B4: 6.74828	Sterimol/L: 12.596

Surface and Volume Properties
Accessible surface: 438.814	Positive charged surface: 233.08	Negative charged surface: 205.734	Volume: 234.5
Hydrophobic surface: 212.194	Hydrophilic surface: 226.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.