MMsINC Database Search


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MMsINC code: MMs02862487

Type: Neutral
Formula: C₉H₁₂FN₃O₅

SMILES:

FC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N

InChI:

InChI=1/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)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)=68.1655 kcal/mol

Physical Properties
Molecular Weight: 261.209 g/mol	logS: -0.46165	SlogP: -1.862	Reactive groups: 0

Topological Properties
Globularity: 0.0551379	Sterimol/B1: 3.05157	Sterimol/B2: 3.23408	Sterimol/B3: 3.53302
Sterimol/B4: 5.75644	Sterimol/L: 12.7305

Surface and Volume Properties
Accessible surface: 426.778	Positive charged surface: 287.45	Negative charged surface: 139.328	Volume: 205.125
Hydrophobic surface: 166.476	Hydrophilic surface: 260.302

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: no related molecules available.