MMsINC Database Search


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MMsINC code: MMs03591642

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O₄

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C(\N=NC(=O)c2ccccc2N(O)O)/C)ccc1

InChI:

InChI=1/C18H15F3N4O4/c1-11(23-24-17(27)14-7-2-3-8-15(14)25(28)29)9-16(26)22-13-6-4-5-12(10-13)18(19,20)21/h2-10,28-29H,1H3,(H,22,26)/b11-9-,24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.082 kcal/mol

Physical Properties
Molecular Weight: 408.336 g/mol	logS: -4.74454	SlogP: 4.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0206818	Sterimol/B1: 2.19427	Sterimol/B2: 3.20987	Sterimol/B3: 3.35917
Sterimol/B4: 9.47493	Sterimol/L: 19.2832

Surface and Volume Properties
Accessible surface: 657.003	Positive charged surface: 324.773	Negative charged surface: 332.23	Volume: 339.75
Hydrophobic surface: 390.284	Hydrophilic surface: 266.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.