MMsINC Database Search


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MMsINC code: MMs03384713

Type: Neutral
Formula: C₉H₁₁F₂N₃O₃

SMILES:

FC1C(F)C(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11F2N3O3/c10-6-4(3-15)17-8(7(6)11)14-2-1-5(12)13-9(14)16/h1-2,4,6-8,15H,3H2,(H2,12,13,16)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6206 kcal/mol

Physical Properties
Molecular Weight: 247.201 g/mol	logS: -1.12487	SlogP: 0.5261	Reactive groups: 0

Topological Properties
Globularity: 0.115266	Sterimol/B1: 2.56692	Sterimol/B2: 3.90778	Sterimol/B3: 3.99906
Sterimol/B4: 4.11088	Sterimol/L: 12.5505

Surface and Volume Properties
Accessible surface: 411.022	Positive charged surface: 249.559	Negative charged surface: 161.463	Volume: 196.375
Hydrophobic surface: 160.111	Hydrophilic surface: 250.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.