MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01867727

Type: Neutral
Formula: C₂₀H₁₇N₆S+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C20H16N6S/c1-2-6-14(7-3-1)11-26-19-15(10-23-26)20(22-13-21-19)27-12-18-24-16-8-4-5-9-17(16)25-18/h1-10,13H,11-12H2,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6185 kcal/mol

Physical Properties
Molecular Weight: 373.464 g/mol	logS: -6.32456	SlogP: 3.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0664953	Sterimol/B1: 2.5123	Sterimol/B2: 3.2094	Sterimol/B3: 5.47618
Sterimol/B4: 7.15359	Sterimol/L: 18.3466

Surface and Volume Properties
Accessible surface: 659.168	Positive charged surface: 429.431	Negative charged surface: 223.874	Volume: 349
Hydrophobic surface: 478.731	Hydrophilic surface: 180.437

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01867728
IBS-ZINC02448566