MMsINC Database Search


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MMsINC code: MMs02125355

Type: Neutral
Formula: C₁₂H₁₆N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(nc(NC)c1)NC)c1ccc(N)cc1

InChI:

InChI=1/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.774 kcal/mol

Physical Properties
Molecular Weight: 308.366 g/mol	logS: -2.48764	SlogP: 0.943	Reactive groups: 0

Topological Properties
Globularity: 0.158916	Sterimol/B1: 2.47147	Sterimol/B2: 3.31558	Sterimol/B3: 6.09966
Sterimol/B4: 7.7187	Sterimol/L: 13.8941

Surface and Volume Properties
Accessible surface: 525.874	Positive charged surface: 377.418	Negative charged surface: 148.456	Volume: 270.25
Hydrophobic surface: 305.166	Hydrophilic surface: 220.708

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Ions/Tautomers related molecules: no related molecules available.