MMsINC Database Search


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MMsINC code: MMs00116767

Type: Neutral
Formula: C₁₅H₁₇N₅O₂S

SMILES:

Sc1nc2c(ncnc2N)n1CCOc1ccc(OCC)cc1

InChI:

InChI=1/C15H17N5O2S/c1-2-21-10-3-5-11(6-4-10)22-8-7-20-14-12(19-15(20)23)13(16)17-9-18-14/h3-6,9H,2,7-8H2,1H3,(H,19,23)(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2721 kcal/mol

Physical Properties
Molecular Weight: 331.4 g/mol	logS: -5.24012	SlogP: 2.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0772874	Sterimol/B1: 2.50592	Sterimol/B2: 4.87351	Sterimol/B3: 5.06555
Sterimol/B4: 6.53937	Sterimol/L: 17.6429

Surface and Volume Properties
Accessible surface: 597.393	Positive charged surface: 398.215	Negative charged surface: 199.178	Volume: 303.875
Hydrophobic surface: 343.725	Hydrophilic surface: 253.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.