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MMsINC code: MMs01979144

Type: Tautomer
Formula: C₁₇H₁₇N₅S

SMILES:

S(Cc1nc2n(c1)C(=CC(=N2)C)C)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C17H17N5S/c1-10-4-5-14-15(6-10)21-17(20-14)23-9-13-8-22-12(3)7-11(2)18-16(22)19-13/h4-8H,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9672 kcal/mol

Physical Properties
Molecular Weight: 323.424 g/mol	logS: -6.113	SlogP: 4.59332	Reactive groups: 0

Topological Properties
Globularity: 0.0349973	Sterimol/B1: 3.39042	Sterimol/B2: 4.35483	Sterimol/B3: 4.50183
Sterimol/B4: 4.569	Sterimol/L: 19.7765

Surface and Volume Properties
Accessible surface: 604.272	Positive charged surface: 359.25	Negative charged surface: 245.022	Volume: 308.25
Hydrophobic surface: 443.15	Hydrophilic surface: 161.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01979143
IFLAB-ZINC00564614