MMsINC Database Search


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MMsINC code: MMs02096785

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₂

SMILES:

Fc1cccc(F)c1Nc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C16H13F2N3O2/c1-22-13-6-9-12(7-14(13)23-2)19-8-20-16(9)21-15-10(17)4-3-5-11(15)18/h3-8H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9285 kcal/mol

Physical Properties
Molecular Weight: 317.295 g/mol	logS: -4.75672	SlogP: 3.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0611474	Sterimol/B1: 2.41424	Sterimol/B2: 3.81289	Sterimol/B3: 3.91607
Sterimol/B4: 8.72308	Sterimol/L: 16.3776

Surface and Volume Properties
Accessible surface: 533.961	Positive charged surface: 355.346	Negative charged surface: 173.74	Volume: 277
Hydrophobic surface: 445.378	Hydrophilic surface: 88.583

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.