MMsINC Database Search


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MMsINC code: MMs02061567

Type: Neutral
Formula: C₁₀H₁₀F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)NCCO

InChI:

InChI=1/C10H10F2N2O3/c11-6-1-2-8(7(12)5-6)14-10(17)9(16)13-3-4-15/h1-2,5,15H,3-4H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7947 kcal/mol

Physical Properties
Molecular Weight: 244.197 g/mol	logS: -2.14696	SlogP: 0.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0238774	Sterimol/B1: 2.48305	Sterimol/B2: 2.53289	Sterimol/B3: 3.37164
Sterimol/B4: 5.4925	Sterimol/L: 14.9237

Surface and Volume Properties
Accessible surface: 440.111	Positive charged surface: 259.694	Negative charged surface: 180.417	Volume: 199.5
Hydrophobic surface: 295.791	Hydrophilic surface: 144.32

Pharmacophoric Properties
Hydrogen bond donors: 3	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.