MMsINC Database Search


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MMsINC code: MMs03783242

Type: Neutral
Formula: C₁₂H₁₀F₂N₆O

SMILES:

Fc1cc(F)ccc1C(O)(n1ncnc1)Cn1ncnc1

InChI:

InChI=1/C12H10F2N6O/c13-9-1-2-10(11(14)3-9)12(21,20-8-16-6-18-20)4-19-7-15-5-17-19/h1-3,5-8,21H,4H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3677 kcal/mol

Physical Properties
Molecular Weight: 292.249 g/mol	logS: -2.37552	SlogP: 1.1193	Reactive groups: 0

Topological Properties
Globularity: 0.169706	Sterimol/B1: 2.90513	Sterimol/B2: 3.89256	Sterimol/B3: 4.46405
Sterimol/B4: 5.90183	Sterimol/L: 13.5793

Surface and Volume Properties
Accessible surface: 453.958	Positive charged surface: 299.103	Negative charged surface: 154.855	Volume: 240.75
Hydrophobic surface: 320.752	Hydrophilic surface: 133.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.