MMsINC Database Search


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MMsINC code: MMs02016415

Type: Neutral
Formula: C₁₂H₉F₂N₆+

SMILES:

Fc1cc(ccc1F)\C=N\Nc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C12H8F2N6/c13-8-2-1-7(3-9(8)14)4-19-20-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,20)/p+1/b19-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0416 kcal/mol

Physical Properties
Molecular Weight: 275.242 g/mol	logS: -3.9708	SlogP: 1.4962	Reactive groups: 0

Topological Properties
Globularity: 3.15906e-07	Sterimol/B1: 2.098	Sterimol/B2: 2.10187	Sterimol/B3: 4.02169
Sterimol/B4: 4.88198	Sterimol/L: 15.9779

Surface and Volume Properties
Accessible surface: 479.628	Positive charged surface: 316.054	Negative charged surface: 163.574	Volume: 232.5
Hydrophobic surface: 258.504	Hydrophilic surface: 221.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs02016416
IFLAB-ZINC04106446