MMsINC Database Search


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MMsINC code: MMs03782246

Type: Neutral
Formula: C₉H₁₀FIN₂O₄

SMILES:

IC1=CN(C2OC(CC2F)CO)C(=O)NC1=O

InChI:

InChI=1/C9H10FIN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2,4-5,8,14H,1,3H2,(H,12,15,16)/t4-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4965 kcal/mol

Physical Properties
Molecular Weight: 356.091 g/mol	logS: -2.67601	SlogP: 0.7888	Reactive groups: 0

Topological Properties
Globularity: 0.141378	Sterimol/B1: 3.12313	Sterimol/B2: 3.51177	Sterimol/B3: 4.2137
Sterimol/B4: 4.40338	Sterimol/L: 13.2873

Surface and Volume Properties
Accessible surface: 440.774	Positive charged surface: 218.267	Negative charged surface: 222.507	Volume: 216.625
Hydrophobic surface: 243.346	Hydrophilic surface: 197.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.