MMsINC Database Search


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MMsINC code: MMs01516093

Type: Neutral
Formula: C₁₄H₁₄F₃N₅O₃

SMILES:

FC(F)(F)c1nn(cc1)CC(=O)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C14H14F3N5O3/c1-8-13(25)10(9(7-23)4-18-8)5-19-20-12(24)6-22-3-2-11(21-22)14(15,16)17/h2-5,23,25H,6-7H2,1H3,(H,20,24)/b19-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.562 kcal/mol

Physical Properties
Molecular Weight: 357.292 g/mol	logS: -1.56843	SlogP: 1.79782	Reactive groups: 0

Topological Properties
Globularity: 0.0274991	Sterimol/B1: 1.969	Sterimol/B2: 3.001	Sterimol/B3: 3.69142
Sterimol/B4: 8.17074	Sterimol/L: 16.637

Surface and Volume Properties
Accessible surface: 587.503	Positive charged surface: 349.96	Negative charged surface: 237.543	Volume: 293.375
Hydrophobic surface: 284.487	Hydrophilic surface: 303.016

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.