MMsINC Database Search


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MMsINC code: MMs00888388

Type: Ionized
Formula: C₁₅H₁₄N₇S-

SMILES:

s1cc(nc1)-c1nc2c(n1CCCCc1nnn[n-]1)cccc2

InChI:

InChI=1/C15H14N7S/c1-2-6-13-11(5-1)17-15(12-9-23-10-16-12)22(13)8-4-3-7-14-18-20-21-19-14/h1-2,5-6,9-10H,3-4,7-8H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7964 kcal/mol

Physical Properties
Molecular Weight: 324.392 g/mol	logS: -3.26238	SlogP: 2.59127	Reactive groups: 0

Topological Properties
Globularity: 0.0415249	Sterimol/B1: 2.78799	Sterimol/B2: 3.24864	Sterimol/B3: 3.28297
Sterimol/B4: 9.58835	Sterimol/L: 15.8516

Surface and Volume Properties
Accessible surface: 561.773	Positive charged surface: 283.269	Negative charged surface: 278.504	Volume: 295.25
Hydrophobic surface: 384.138	Hydrophilic surface: 177.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00888386
CHEMDIV-ZINC02858653