MMsINC Database Search


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MMsINC code: MMs01513152

Type: Neutral
Formula: C₁₄H₁₂F₂N₄O₄

SMILES:

FC(F)Oc1ccccc1NC(=O)COC(=O)c1nccnc1N

InChI:

InChI=1/C14H12F2N4O4/c15-14(16)24-9-4-2-1-3-8(9)20-10(21)7-23-13(22)11-12(17)19-6-5-18-11/h1-6,14H,7H2,(H2,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.99 kcal/mol

Physical Properties
Molecular Weight: 338.27 g/mol	logS: -1.56607	SlogP: 1.8756	Reactive groups: 0

Topological Properties
Globularity: 0.017813	Sterimol/B1: 2.20031	Sterimol/B2: 2.53281	Sterimol/B3: 3.86692
Sterimol/B4: 7.02631	Sterimol/L: 16.9604

Surface and Volume Properties
Accessible surface: 554.033	Positive charged surface: 356.087	Negative charged surface: 197.945	Volume: 274.375
Hydrophobic surface: 295.878	Hydrophilic surface: 258.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.