MMsINC Database Search


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MMsINC code: MMs02381503

Type: Ionized
Formula: C₉H₁₀F₂N₃O₄-

SMILES:

FC1(F)C([O-])C(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H10F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15H,3H2,(H2,12,13,17)/q-1/t4-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2177 kcal/mol

Physical Properties
Molecular Weight: 262.192 g/mol	logS: -1.04981	SlogP: -0.1356	Reactive groups: 0

Topological Properties
Globularity: 0.089018	Sterimol/B1: 2.9256	Sterimol/B2: 3.02223	Sterimol/B3: 3.56678
Sterimol/B4: 5.44382	Sterimol/L: 12.8289

Surface and Volume Properties
Accessible surface: 414.743	Positive charged surface: 224.156	Negative charged surface: 190.587	Volume: 201
Hydrophobic surface: 151.056	Hydrophilic surface: 263.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02381502
NCID-ZINC03872672