MMsINC Database Search


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MMsINC code: MMs02309429

Type: Neutral
Formula: C₁₃H₁₉N₄OS+

SMILES:

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

InChI:

InChI=1/C13H19N4OS/c1-3-12-15-6-10(13(14)16-12)7-17-8-19-11(4-5-18)9(17)2/h6,8,18H,3-5,7H2,1-2H3,(H2,14,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0342 kcal/mol

Physical Properties
Molecular Weight: 279.388 g/mol	logS: -1.31989	SlogP: 1.12806	Reactive groups: 0

Topological Properties
Globularity: 0.116356	Sterimol/B1: 2.22478	Sterimol/B2: 3.01255	Sterimol/B3: 4.80222
Sterimol/B4: 6.57942	Sterimol/L: 15.1963

Surface and Volume Properties
Accessible surface: 508.366	Positive charged surface: 364.811	Negative charged surface: 143.555	Volume: 266.75
Hydrophobic surface: 331.021	Hydrophilic surface: 177.345

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.