MMsINC Database Search


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MMsINC code: MMs00330463

Type: Tautomer
Formula: C₁₅H₁₂FN₅

SMILES:

Fc1cc(ccc1)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C15H12FN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6283 kcal/mol

Physical Properties
Molecular Weight: 281.294 g/mol	logS: -4.63685	SlogP: 2.558	Reactive groups: 0

Topological Properties
Globularity: 0.156721	Sterimol/B1: 3.37252	Sterimol/B2: 3.73189	Sterimol/B3: 3.95344
Sterimol/B4: 7.76666	Sterimol/L: 12.4879

Surface and Volume Properties
Accessible surface: 477.691	Positive charged surface: 273.534	Negative charged surface: 204.157	Volume: 252.5
Hydrophobic surface: 326.452	Hydrophilic surface: 151.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00330462
ASINEX-ZINC04385816