MMsINC Database Search


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MMsINC code: MMs02078897

Type: Neutral
Formula: C₁₁H₁₂F₂N₂O₂

SMILES:

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

InChI:

InChI=1/C11H12F2N2O2/c1-2-5-14-10(16)11(17)15-9-4-3-7(12)6-8(9)13/h3-4,6H,2,5H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9903 kcal/mol

Physical Properties
Molecular Weight: 242.225 g/mol	logS: -2.87848	SlogP: 1.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0181595	Sterimol/B1: 2.65558	Sterimol/B2: 2.7661	Sterimol/B3: 3.90248
Sterimol/B4: 4.12851	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 453.454	Positive charged surface: 262.227	Negative charged surface: 191.227	Volume: 211.25
Hydrophobic surface: 333.261	Hydrophilic surface: 120.193

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