MMsINC Database Search


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MMsINC code: MMs02503189

Type: Neutral
Formula: C₉H₁₀F₂N₂O₄

SMILES:

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

InChI:

InChI=1/C9H10F2N2O4/c10-6-4(3-14)17-8(7(6)11)13-2-1-5(15)12-9(13)16/h1-2,4,6-8,14H,3H2,(H,12,15,16)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5088 kcal/mol

Physical Properties
Molecular Weight: 248.185 g/mol	logS: -0.92411	SlogP: 0.2851	Reactive groups: 0

Topological Properties
Globularity: 0.0741698	Sterimol/B1: 2.53118	Sterimol/B2: 3.16257	Sterimol/B3: 3.36256
Sterimol/B4: 6.11401	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 400.589	Positive charged surface: 234.282	Negative charged surface: 166.307	Volume: 191
Hydrophobic surface: 170.081	Hydrophilic surface: 230.508

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.