MMsINC Database Search


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MMsINC code: MMs00003040

Type: Neutral
Formula: C₁₂H₁₇N₄OS+

SMILES:

s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCO

InChI:

InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8155 kcal/mol

Physical Properties
Molecular Weight: 265.361 g/mol	logS: -1.11812	SlogP: 0.87411	Reactive groups: 0

Topological Properties
Globularity: 0.0997278	Sterimol/B1: 2.7029	Sterimol/B2: 2.88005	Sterimol/B3: 4.6781
Sterimol/B4: 5.65027	Sterimol/L: 15.1667

Surface and Volume Properties
Accessible surface: 478.168	Positive charged surface: 336.118	Negative charged surface: 142.05	Volume: 250.875
Hydrophobic surface: 311.446	Hydrophilic surface: 166.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.