MMsINC Database Search


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MMsINC code: MMs02659103

Type: Neutral
Formula: C₁₆H₁₀F₂N₆

SMILES:

Fc1cc(F)ccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H10F2N6/c17-10-6-7-12(14(18)8-10)15-13(9-19-20-15)16-21-22-23-24(16)11-4-2-1-3-5-11/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9422 kcal/mol

Physical Properties
Molecular Weight: 324.294 g/mol	logS: -5.16017	SlogP: 2.9976	Reactive groups: 0

Topological Properties
Globularity: 0.135722	Sterimol/B1: 2.76179	Sterimol/B2: 4.59205	Sterimol/B3: 4.66415
Sterimol/B4: 4.88485	Sterimol/L: 14.5969

Surface and Volume Properties
Accessible surface: 504.481	Positive charged surface: 231.36	Negative charged surface: 241.139	Volume: 278.125
Hydrophobic surface: 408.753	Hydrophilic surface: 95.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.