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MMsINC code: MMs00165269

Type: Tautomer
Formula: C₂₀H₁₇N₇S

SMILES:

S(Cc1nc2c(n1Cc1ccccc1)cccc2)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C20H17N7S/c21-18-17-19(23-12-22-18)26-20(25-17)28-11-16-24-14-8-4-5-9-15(14)27(16)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H3,21,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3117 kcal/mol

Physical Properties
Molecular Weight: 387.471 g/mol	logS: -6.80855	SlogP: 4.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0757627	Sterimol/B1: 2.44414	Sterimol/B2: 3.19589	Sterimol/B3: 4.18069
Sterimol/B4: 9.15597	Sterimol/L: 17.7027

Surface and Volume Properties
Accessible surface: 623.78	Positive charged surface: 393.464	Negative charged surface: 230.316	Volume: 353.625
Hydrophobic surface: 380.6	Hydrophilic surface: 243.18

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00165268
ASINEX-ZINC00792408