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MMsINC code: MMs02951824

Type: Neutral
Formula: C₁₃H₁₇N₅O₂S

SMILES:

S(C(C(=O)C)C(=O)C)C1=NN1c1nc(nc(C)c1CC)N

InChI:

InChI=1/C13H17N5O2S/c1-5-9-6(2)15-12(14)16-11(9)18-13(17-18)21-10(7(3)19)8(4)20/h10H,5H2,1-4H3,(H2,14,15,16)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2266 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -4.08759	SlogP: 1.30039	Reactive groups: 0

Topological Properties
Globularity: 0.0821825	Sterimol/B1: 2.55155	Sterimol/B2: 2.68146	Sterimol/B3: 5.51971
Sterimol/B4: 8.14416	Sterimol/L: 16.1394

Surface and Volume Properties
Accessible surface: 555.531	Positive charged surface: 327.648	Negative charged surface: 227.883	Volume: 285.25
Hydrophobic surface: 307.567	Hydrophilic surface: 247.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs02951825
PUBCHEM-ZINC02879547