MMsINC Database Search


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MMsINC code: MMs01747906

Type: Neutral
Formula: C₁₆H₁₅N₆S+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C16H14N6S/c1-22-15(11-5-4-8-17-9-11)20-21-16(22)23-10-14-18-12-6-2-3-7-13(12)19-14/h2-9H,10H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6456 kcal/mol

Physical Properties
Molecular Weight: 323.404 g/mol	logS: -4.92308	SlogP: 3.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0347125	Sterimol/B1: 2.22907	Sterimol/B2: 2.73236	Sterimol/B3: 4.75667
Sterimol/B4: 4.84891	Sterimol/L: 19.784

Surface and Volume Properties
Accessible surface: 579.404	Positive charged surface: 386.991	Negative charged surface: 192.413	Volume: 299.875
Hydrophobic surface: 412.676	Hydrophilic surface: 166.728

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

MMs01747907
IBS-ZINC00531420