MMsINC Database Search


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MMsINC code: MMs01583189

Type: Neutral
Formula: C₁₆H₁₄F₂N₄O

SMILES:

FC(F)Oc1ccccc1\C=N\Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H14F2N4O/c1-22-13-8-4-3-7-12(13)20-16(22)21-19-10-11-6-2-5-9-14(11)23-15(17)18/h2-10,15H,1H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7047 kcal/mol

Physical Properties
Molecular Weight: 316.311 g/mol	logS: -4.05661	SlogP: 4.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0072077	Sterimol/B1: 2.05168	Sterimol/B2: 2.63289	Sterimol/B3: 2.64384
Sterimol/B4: 7.43382	Sterimol/L: 16.4018

Surface and Volume Properties
Accessible surface: 543.276	Positive charged surface: 327.904	Negative charged surface: 215.373	Volume: 286.25
Hydrophobic surface: 402.689	Hydrophilic surface: 140.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.