MMsINC Database Search


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MMsINC code: MMs02108989

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₂

SMILES:

Fc1cc(Nc2ncnc3c2cc(OC)c(OC)c3)cc(F)c1

InChI:

InChI=1/C16H13F2N3O2/c1-22-14-6-12-13(7-15(14)23-2)19-8-20-16(12)21-11-4-9(17)3-10(18)5-11/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)=82.4876 kcal/mol

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

Topological Properties
Globularity: 0.0227973	Sterimol/B1: 2.41328	Sterimol/B2: 2.47508	Sterimol/B3: 2.99158
Sterimol/B4: 8.70497	Sterimol/L: 16.3775

Surface and Volume Properties
Accessible surface: 532.216	Positive charged surface: 351.241	Negative charged surface: 175.03	Volume: 273.625
Hydrophobic surface: 441.331	Hydrophilic surface: 90.885

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.