MMsINC Database Search


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MMsINC code: MMs02069055

Type: Neutral
Formula: C₁₂H₁₀F₂N₆

SMILES:

Fc1cccc(F)c1CNc1ncnc2n(nnc12)C

InChI:

InChI=1/C12H10F2N6/c1-20-12-10(18-19-20)11(16-6-17-12)15-5-7-8(13)3-2-4-9(7)14/h2-4,6H,5H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8888 kcal/mol

Physical Properties
Molecular Weight: 276.25 g/mol	logS: -3.18361	SlogP: 2.2742	Reactive groups: 0

Topological Properties
Globularity: 0.068623	Sterimol/B1: 3.05578	Sterimol/B2: 3.86325	Sterimol/B3: 3.86653
Sterimol/B4: 5.80867	Sterimol/L: 15.2252

Surface and Volume Properties
Accessible surface: 483.64	Positive charged surface: 299.577	Negative charged surface: 184.063	Volume: 233.375
Hydrophobic surface: 346.93	Hydrophilic surface: 136.71

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.