MMsINC Database Search


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MMsINC code: MMs03470877

Type: Neutral
Formula: C₉H₁₂N₆O₂S

SMILES:

S1CC(OC1CO)n1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C9H12N6O2S/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-18-5(1-16)17-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5229 kcal/mol

Physical Properties
Molecular Weight: 268.301 g/mol	logS: -2.56299	SlogP: -0.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0448439	Sterimol/B1: 2.60452	Sterimol/B2: 3.03931	Sterimol/B3: 3.69842
Sterimol/B4: 5.92099	Sterimol/L: 13.6544

Surface and Volume Properties
Accessible surface: 458.644	Positive charged surface: 338.417	Negative charged surface: 120.228	Volume: 222.5
Hydrophobic surface: 153.134	Hydrophilic surface: 305.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.