MMsINC Database Search


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MMsINC code: MMs01613725

Type: Neutral
Formula: C₁₃H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(\N=C\N(C)C)cc1

InChI:

InChI=1/C13H15N5O2S/c1-18(2)10-16-11-4-6-12(7-5-11)21(19,20)17-13-14-8-3-9-15-13/h3-10H,1-2H3,(H,14,15,17)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.23232 kcal/mol

Physical Properties
Molecular Weight: 305.362 g/mol	logS: -2.63847	SlogP: 1.4988	Reactive groups: 0

Topological Properties
Globularity: 0.0771014	Sterimol/B1: 2.08411	Sterimol/B2: 4.79056	Sterimol/B3: 5.48489
Sterimol/B4: 5.67594	Sterimol/L: 15.3739

Surface and Volume Properties
Accessible surface: 531.987	Positive charged surface: 382.846	Negative charged surface: 149.141	Volume: 273.75
Hydrophobic surface: 402.336	Hydrophilic surface: 129.651

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.