MMsINC Database Search


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MMsINC code: MMs02485600

Type: Neutral
Formula: C₁₂H₁₃F₃N₄O₅

SMILES:

FC(F)(F)c1nc(OC)c2ncn(c2n1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H13F3N4O5/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/h3-4,6-7,10,20-22H,2H2,1H3/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.975 kcal/mol

Physical Properties
Molecular Weight: 350.253 g/mol	logS: -2.18055	SlogP: -0.1278	Reactive groups: 0

Topological Properties
Globularity: 0.0669366	Sterimol/B1: 2.39765	Sterimol/B2: 3.23692	Sterimol/B3: 3.91405
Sterimol/B4: 6.66487	Sterimol/L: 14.8407

Surface and Volume Properties
Accessible surface: 538.892	Positive charged surface: 350.123	Negative charged surface: 188.769	Volume: 266.625
Hydrophobic surface: 227.815	Hydrophilic surface: 311.077

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02485601
NCID-ZINC05665081