MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02485601

Type: Ionized
Formula: C₁₂H₁₂F₃N₄O₅-

SMILES:

FC(F)(F)c1nc(OC)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C12H12F3N4O5/c1-23-9-5-8(17-11(18-9)12(13,14)15)19(3-16-5)10-7(22)6(21)4(2-20)24-10/h3-4,6-7,10,20-21H,2H2,1H3/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1171 kcal/mol

Physical Properties
Molecular Weight: 349.245 g/mol	logS: -2.25207	SlogP: 0.3104	Reactive groups: 0

Topological Properties
Globularity: 0.0982099	Sterimol/B1: 2.39921	Sterimol/B2: 4.44679	Sterimol/B3: 4.57783
Sterimol/B4: 6.77816	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 525.361	Positive charged surface: 300.467	Negative charged surface: 224.894	Volume: 261.125
Hydrophobic surface: 224.29	Hydrophilic surface: 301.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02485600
NCID-ZINC05665081