MMsINC Database Search


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MMsINC code: MMs03077155

Type: Neutral
Formula: C₁₆H₁₇N₅OS

SMILES:

S(Cc1cnc2nc(nc(N)c2c1C)N)c1cc(OC)ccc1

InChI:

InChI=1/C16H17N5OS/c1-9-10(8-23-12-5-3-4-11(6-12)22-2)7-19-15-13(9)14(17)20-16(18)21-15/h3-7H,8H2,1-2H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8914 kcal/mol

Physical Properties
Molecular Weight: 327.412 g/mol	logS: -5.7817	SlogP: 3.06492	Reactive groups: 0

Topological Properties
Globularity: 0.0490308	Sterimol/B1: 2.73947	Sterimol/B2: 3.59906	Sterimol/B3: 4.20033
Sterimol/B4: 6.10471	Sterimol/L: 18.932

Surface and Volume Properties
Accessible surface: 560.067	Positive charged surface: 380.69	Negative charged surface: 173.126	Volume: 300.875
Hydrophobic surface: 325.804	Hydrophilic surface: 234.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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.