MMsINC Database Search


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MMsINC code: MMs02082216

Type: Neutral
Formula: C₁₂H₁₀F₂N₆

SMILES:

Fc1cc(Nc2ncnc3n(nnc23)CC)ccc1F

InChI:

InChI=1/C12H10F2N6/c1-2-20-12-10(18-19-20)11(15-6-16-12)17-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7833 kcal/mol

Physical Properties
Molecular Weight: 276.25 g/mol	logS: -3.56678	SlogP: 2.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0323135	Sterimol/B1: 2.29068	Sterimol/B2: 3.75863	Sterimol/B3: 3.82692
Sterimol/B4: 4.31116	Sterimol/L: 15.6129

Surface and Volume Properties
Accessible surface: 469.914	Positive charged surface: 273.882	Negative charged surface: 196.032	Volume: 233
Hydrophobic surface: 327.161	Hydrophilic surface: 142.753

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.