MMsINC Database Search


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MMsINC code: MMs03782159

Type: Neutral
Formula: C₉H₉F₂IN₂O₄

SMILES:

IC1=CN(C2OC(CC2(F)F)CO)C(=O)NC1=O

InChI:

InChI=1/C9H9F2IN2O4/c10-9(11)1-4(3-15)18-7(9)14-2-5(12)6(16)13-8(14)17/h2,4,7,15H,1,3H2,(H,13,16,17)/t4-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0086 kcal/mol

Physical Properties
Molecular Weight: 374.081 g/mol	logS: -3.05566	SlogP: 1.086	Reactive groups: 0

Topological Properties
Globularity: 0.0850596	Sterimol/B1: 3.0056	Sterimol/B2: 3.55305	Sterimol/B3: 5.0183
Sterimol/B4: 5.75787	Sterimol/L: 11.5799

Surface and Volume Properties
Accessible surface: 439.112	Positive charged surface: 200.357	Negative charged surface: 238.755	Volume: 220.625
Hydrophobic surface: 223.289	Hydrophilic surface: 215.823

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

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.