MMsINC Database Search


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MMsINC code: MMs01673958

Type: Neutral
Formula: C₁₂H₁₂F₂N₂O₃

SMILES:

FC(F)Oc1ccc(cc1)C(=O)N1CC(=O)NCC1

InChI:

InChI=1/C12H12F2N2O3/c13-12(14)19-9-3-1-8(2-4-9)11(18)16-6-5-15-10(17)7-16/h1-4,12H,5-7H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2486 kcal/mol

Physical Properties
Molecular Weight: 270.235 g/mol	logS: -1.88068	SlogP: 1.2799	Reactive groups: 0

Topological Properties
Globularity: 0.079677	Sterimol/B1: 2.37214	Sterimol/B2: 2.50861	Sterimol/B3: 3.63677
Sterimol/B4: 6.39684	Sterimol/L: 14.1352

Surface and Volume Properties
Accessible surface: 456.173	Positive charged surface: 267.941	Negative charged surface: 188.233	Volume: 223.75
Hydrophobic surface: 253.484	Hydrophilic surface: 202.689

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

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.