MMsINC Database Search


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MMsINC code: MMs02255068

Type: Neutral
Formula: C₈H₁₂N₆O₂S

SMILES:

s1nc2c(nc(nc2NCCO)NCCO)n1

InChI:

InChI=1/C8H12N6O2S/c15-3-1-9-6-5-7(14-17-13-5)12-8(11-6)10-2-4-16/h15-16H,1-4H2,(H2,9,10,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0457 kcal/mol

Physical Properties
Molecular Weight: 256.29 g/mol	logS: -1.66283	SlogP: -0.7103	Reactive groups: 0

Topological Properties
Globularity: 0.0321677	Sterimol/B1: 2.39828	Sterimol/B2: 2.88847	Sterimol/B3: 2.99702
Sterimol/B4: 7.97279	Sterimol/L: 14.0065

Surface and Volume Properties
Accessible surface: 471.73	Positive charged surface: 385.786	Negative charged surface: 85.944	Volume: 214.375
Hydrophobic surface: 170.777	Hydrophilic surface: 300.953

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