MMsINC Database Search


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MMsINC code: MMs00430144

Type: Ionized
Formula: C₁₃H₁₉N₄OS+

SMILES:

s1c2ncnc(N3CC[NH+](CC3)CCO)c2cc1C

InChI:

InChI=1/C13H18N4OS/c1-10-8-11-12(14-9-15-13(11)19-10)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7173 kcal/mol

Physical Properties
Molecular Weight: 279.388 g/mol	logS: -2.92453	SlogP: -0.30308	Reactive groups: 0

Topological Properties
Globularity: 0.0746371	Sterimol/B1: 2.19321	Sterimol/B2: 3.15433	Sterimol/B3: 3.75787
Sterimol/B4: 8.47111	Sterimol/L: 14.2751

Surface and Volume Properties
Accessible surface: 502.663	Positive charged surface: 376.616	Negative charged surface: 120.951	Volume: 267.375
Hydrophobic surface: 358.811	Hydrophilic surface: 143.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00430143
ASINEX-ZINC05001019