MMsINC Database Search


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

MMsINC code: MMs00309489

Type: Neutral
Formula: C₁₆H₁₄N₅S+

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2c([nH+]c1C)C=CC=C2

InChI:

InChI=1/C16H13N5S/c1-11-15(21-9-5-3-7-14(21)18-11)12-10-22-16(19-12)20-13-6-2-4-8-17-13/h2-10H,1H3,(H,17,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7322 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.41351	SlogP: 3.37022	Reactive groups: 0

Topological Properties
Globularity: 0.0210491	Sterimol/B1: 2.29727	Sterimol/B2: 2.97662	Sterimol/B3: 3.15358
Sterimol/B4: 7.90035	Sterimol/L: 17.0839

Surface and Volume Properties
Accessible surface: 547.938	Positive charged surface: 349.026	Negative charged surface: 198.913	Volume: 289.75
Hydrophobic surface: 442.966	Hydrophilic surface: 104.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00309490
ASINEX-ZINC04133860