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MMsINC code: MMs02509943

Type: Ionized
Formula: C₁₀H₁₅FN₃O₆+

SMILES:

FC1=CN(C2OC(CO)C(O)C(O)C2[NH3+])C(=O)NC1=O

InChI:

InChI=1/C10H14FN3O6/c11-3-1-14(10(19)13-8(3)18)9-5(12)7(17)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2,12H2,(H,13,18,19)/p+1/t4-,5+,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8449 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: 0.07214	SlogP: -3.4925	Reactive groups: 0

Topological Properties
Globularity: 0.177596	Sterimol/B1: 2.84543	Sterimol/B2: 4.05623	Sterimol/B3: 4.12058
Sterimol/B4: 5.76273	Sterimol/L: 12.4665

Surface and Volume Properties
Accessible surface: 449.535	Positive charged surface: 299.853	Negative charged surface: 149.682	Volume: 231.875
Hydrophobic surface: 175.492	Hydrophilic surface: 274.043

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs02509942
NCID-ZINC05886529