MMsINC Database Search


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MMsINC code: MMs00542661

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₄

SMILES:

FC(F)(F)C1(NC(=O)c2cccnc2)C(C(OC)=O)=C(NC1=O)C

InChI:

InChI=1/C14H12F3N3O4/c1-7-9(11(22)24-2)13(12(23)19-7,14(15,16)17)20-10(21)8-4-3-5-18-6-8/h3-6H,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6509 kcal/mol

Physical Properties
Molecular Weight: 343.261 g/mol	logS: -2.67376	SlogP: 1.1092	Reactive groups: 1

Topological Properties
Globularity: 0.283873	Sterimol/B1: 2.33463	Sterimol/B2: 3.05555	Sterimol/B3: 6.79087
Sterimol/B4: 7.28565	Sterimol/L: 12.9985

Surface and Volume Properties
Accessible surface: 516.351	Positive charged surface: 306.143	Negative charged surface: 210.209	Volume: 270.625
Hydrophobic surface: 323.431	Hydrophilic surface: 192.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.