MMsINC Database Search


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MMsINC code: MMs02024384

Type: Neutral
Formula: C₁₇H₁₉N₅O₃S

SMILES:

S(C(CC)C(OCC)=O)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C17H19N5O3S/c1-4-13(17(23)25-5-2)26-16-14-15(18-10-19-16)22(21-20-14)11-6-8-12(24-3)9-7-11/h6-10,13H,4-5H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9827 kcal/mol

Physical Properties
Molecular Weight: 373.437 g/mol	logS: -5.18929	SlogP: 2.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0245404	Sterimol/B1: 2.15095	Sterimol/B2: 2.51335	Sterimol/B3: 4.25139
Sterimol/B4: 9.19927	Sterimol/L: 18.0415

Surface and Volume Properties
Accessible surface: 644.855	Positive charged surface: 417.545	Negative charged surface: 227.311	Volume: 340.75
Hydrophobic surface: 451.536	Hydrophilic surface: 193.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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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Ions/Tautomers related molecules: no related molecules available.