MMsINC Database Search


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MMsINC code: MMs03189346

Type: Ionized
Formula: C₉H₁₀FN₂O₆-

SMILES:

FC1=CNC(=O)N(C1=O)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C9H10FN2O6/c10-3-1-11-9(17)12(7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-14H,2H2,(H,11,17)/q-1/t4-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9206 kcal/mol

Physical Properties
Molecular Weight: 261.185 g/mol	logS: -0.33241	SlogP: -1.6648	Reactive groups: 0

Topological Properties
Globularity: 0.165096	Sterimol/B1: 3.371	Sterimol/B2: 3.53891	Sterimol/B3: 3.54894
Sterimol/B4: 5.1015	Sterimol/L: 12.1714

Surface and Volume Properties
Accessible surface: 406.978	Positive charged surface: 219.139	Negative charged surface: 187.839	Volume: 198
Hydrophobic surface: 196.504	Hydrophilic surface: 210.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	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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Parent related molecule:

MMs03189345
PUBCHEM-ZINC05012328