MMsINC Database Search


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MMsINC code: MMs01558987

Type: Neutral
Formula: C₁₆H₁₄F₂N₄O

SMILES:

FC(F)Oc1ccccc1/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C16H14F2N4O/c1-10(11-6-2-5-9-14(11)23-15(17)18)21-22-16-19-12-7-3-4-8-13(12)20-16/h2-9,15H,1H3,(H2,19,20,22)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.568 kcal/mol

Physical Properties
Molecular Weight: 316.311 g/mol	logS: -4.46876	SlogP: 4.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0074775	Sterimol/B1: 1.969	Sterimol/B2: 2.63275	Sterimol/B3: 2.64376
Sterimol/B4: 7.73594	Sterimol/L: 16.5393

Surface and Volume Properties
Accessible surface: 535.438	Positive charged surface: 294.949	Negative charged surface: 240.489	Volume: 282.5
Hydrophobic surface: 381.048	Hydrophilic surface: 154.39

Pharmacophoric Properties
Hydrogen bond donors: 3	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.