MMsINC Database Search


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MMsINC code: MMs01667606

Type: Neutral
Formula: C₁₅H₁₃F₂N₃O₂

SMILES:

FC(F)Oc1cc(ccc1)/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C15H13F2N3O2/c1-10(11-4-2-6-13(8-11)22-15(16)17)19-20-14(21)12-5-3-7-18-9-12/h2-9,15H,1H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.245 kcal/mol

Physical Properties
Molecular Weight: 305.284 g/mol	logS: -2.72042	SlogP: 3.2569	Reactive groups: 0

Topological Properties
Globularity: 0.00648037	Sterimol/B1: 2.1363	Sterimol/B2: 2.63768	Sterimol/B3: 2.63863
Sterimol/B4: 7.15649	Sterimol/L: 16.9829

Surface and Volume Properties
Accessible surface: 527.948	Positive charged surface: 295.847	Negative charged surface: 232.102	Volume: 269.875
Hydrophobic surface: 366.878	Hydrophilic surface: 161.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.