MMsINC Database Search


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MMsINC code: MMs03782219

Type: Neutral
Formula: C₁₀H₁₂F₂N₂O₃

SMILES:

FC1=CN(C2CC(F)(CC2)CO)C(=O)NC1=O

InChI:

InChI=1/C10H12F2N2O3/c11-7-4-14(9(17)13-8(7)16)6-1-2-10(12,3-6)5-15/h4,6,15H,1-3,5H2,(H,13,16,17)/t6-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9075 kcal/mol

Physical Properties
Molecular Weight: 246.213 g/mol	logS: -1.5716	SlogP: 1.131	Reactive groups: 0

Topological Properties
Globularity: 0.139983	Sterimol/B1: 2.53443	Sterimol/B2: 3.03124	Sterimol/B3: 3.93291
Sterimol/B4: 4.8829	Sterimol/L: 12.9255

Surface and Volume Properties
Accessible surface: 409.208	Positive charged surface: 244.261	Negative charged surface: 164.947	Volume: 199.875
Hydrophobic surface: 233.922	Hydrophilic surface: 175.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.