MMsINC Database Search


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MMsINC code: MMs01558946

Type: Neutral
Formula: C₁₇H₁₆F₂N₄O

SMILES:

FC(F)Oc1ccc(cc1)/C(=N\Nc1[nH]c2c(n1)cccc2)/CC

InChI:

InChI=1/C17H16F2N4O/c1-2-13(11-7-9-12(10-8-11)24-16(18)19)22-23-17-20-14-5-3-4-6-15(14)21-17/h3-10,16H,2H2,1H3,(H2,20,21,23)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2394 kcal/mol

Physical Properties
Molecular Weight: 330.338 g/mol	logS: -4.67053	SlogP: 4.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0151378	Sterimol/B1: 2.04174	Sterimol/B2: 2.5631	Sterimol/B3: 3.63915
Sterimol/B4: 7.70788	Sterimol/L: 18.6338

Surface and Volume Properties
Accessible surface: 585.662	Positive charged surface: 323.089	Negative charged surface: 262.573	Volume: 298.875
Hydrophobic surface: 397.358	Hydrophilic surface: 188.304

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.