MMsINC Database Search


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MMsINC code: MMs01593813

Type: Neutral
Formula: C₁₅H₁₃F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1)/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C15H13F2N3O2/c1-10(11-4-6-13(7-5-11)22-15(16)17)19-20-14(21)12-3-2-8-18-9-12/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)=105.612 kcal/mol

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

Topological Properties
Globularity: 0.00587162	Sterimol/B1: 2.02588	Sterimol/B2: 2.63722	Sterimol/B3: 2.6391
Sterimol/B4: 6.25643	Sterimol/L: 18.5752

Surface and Volume Properties
Accessible surface: 527.416	Positive charged surface: 296.813	Negative charged surface: 230.602	Volume: 269.375
Hydrophobic surface: 364.978	Hydrophilic surface: 162.438

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.