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MMsINC code: MMs03303246

Type: Neutral
Formula: C₉H₁₃FN₄O₄

SMILES:

FC1C(O)C(OC1CO)n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H13FN4O4/c10-4-3(1-15)18-9(6(4)16)14-2-13-5(7(14)11)8(12)17/h2-4,6,9,15-16H,1,11H2,(H2,12,17)/t3-,4+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.112 kcal/mol

Physical Properties
Molecular Weight: 260.225 g/mol	logS: -0.41111	SlogP: -1.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0733007	Sterimol/B1: 2.42088	Sterimol/B2: 3.1458	Sterimol/B3: 3.28702
Sterimol/B4: 5.91938	Sterimol/L: 13.745

Surface and Volume Properties
Accessible surface: 440.117	Positive charged surface: 313.288	Negative charged surface: 126.829	Volume: 212.375
Hydrophobic surface: 151.682	Hydrophilic surface: 288.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03303247
PUBCHEM-ZINC05544819