MMsINC Database Search


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MMsINC code: MMs00056073

Type: Neutral
Formula: C₁₀H₁₂F₃N₃O₄

SMILES:

FC(F)(F)C1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C10H12F3N3O4/c11-10(12,13)4-2-16(9(19)15-8(4)14)7-1-5(18)6(3-17)20-7/h2,5-7,17-18H,1,3H2,(H2,14,15,19)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0002 kcal/mol

Physical Properties
Molecular Weight: 295.217 g/mol	logS: -1.5693	SlogP: 0.1135	Reactive groups: 0

Topological Properties
Globularity: 0.125196	Sterimol/B1: 2.9438	Sterimol/B2: 3.2575	Sterimol/B3: 4.02907
Sterimol/B4: 4.38076	Sterimol/L: 12.9661

Surface and Volume Properties
Accessible surface: 451.227	Positive charged surface: 254.379	Negative charged surface: 196.848	Volume: 223.25
Hydrophobic surface: 143.177	Hydrophilic surface: 308.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.