MMsINC Database Search


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MMsINC code: MMs00519258

Type: Neutral
Formula: C₁₅H₁₃F₃N₄O₃

SMILES:

FC(F)(F)c1nc(nc(c1)C)NC(=O)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C15H13F3N4O3/c1-8-6-11(15(16,17)18)20-13(19-8)22-14(24)21-12(23)9-4-3-5-10(7-9)25-2/h3-7H,1-2H3,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9569 kcal/mol

Physical Properties
Molecular Weight: 354.288 g/mol	logS: -4.66124	SlogP: 3.08582	Reactive groups: 0

Topological Properties
Globularity: 0.00614024	Sterimol/B1: 2.00136	Sterimol/B2: 2.51214	Sterimol/B3: 2.81637
Sterimol/B4: 7.41398	Sterimol/L: 18.8973

Surface and Volume Properties
Accessible surface: 578.551	Positive charged surface: 315.452	Negative charged surface: 263.099	Volume: 286.5
Hydrophobic surface: 340.165	Hydrophilic surface: 238.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.