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MMsINC code: MMs02494870

Type: Neutral
Formula: C₉H₁₂FN₃O₅

SMILES:

FC1=CN(C2OC(CO)C(O)C2O)C(=NC1=O)N

InChI:

InChI=1/C9H12FN3O5/c10-3-1-13(9(11)12-7(3)17)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5546 kcal/mol

Physical Properties
Molecular Weight: 261.209 g/mol	logS: -0.46165	SlogP: -2.4979	Reactive groups: 0

Topological Properties
Globularity: 0.134942	Sterimol/B1: 3.32977	Sterimol/B2: 3.42658	Sterimol/B3: 3.45381
Sterimol/B4: 5.9447	Sterimol/L: 12.3098

Surface and Volume Properties
Accessible surface: 424.314	Positive charged surface: 268.366	Negative charged surface: 155.948	Volume: 202.75
Hydrophobic surface: 159.174	Hydrophilic surface: 265.14

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02494871
NCID-ZINC05758629