MMsINC Database Search


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MMsINC code: MMs03189348

Type: Neutral
Formula: C₉H₁₁FN₂O₆

SMILES:

FC1=CNC(=O)N(C1=O)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H11FN2O6/c10-3-1-11-9(17)12(7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,17)/t4-,5+,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9134 kcal/mol

Physical Properties
Molecular Weight: 262.193 g/mol	logS: -0.26089	SlogP: -2.103	Reactive groups: 0

Topological Properties
Globularity: 0.109369	Sterimol/B1: 2.67913	Sterimol/B2: 2.95916	Sterimol/B3: 4.12196
Sterimol/B4: 5.44963	Sterimol/L: 11.2664

Surface and Volume Properties
Accessible surface: 404.739	Positive charged surface: 263.752	Negative charged surface: 140.988	Volume: 197.375
Hydrophobic surface: 190.429	Hydrophilic surface: 214.31

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.