MMsINC Database Search


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

MMsINC code: MMs00399912

Type: Neutral
Formula: C₁₉H₁₇N₄S+

SMILES:

S(Cc1ncccc1)c1ncc(cc1)-c1[nH+]c2c([nH]1)cc(cc2)C

InChI:

InChI=1/C19H16N4S/c1-13-5-7-16-17(10-13)23-19(22-16)14-6-8-18(21-11-14)24-12-15-4-2-3-9-20-15/h2-11H,12H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.403 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -5.67697	SlogP: 4.30612	Reactive groups: 0

Topological Properties
Globularity: 0.0193159	Sterimol/B1: 2.39141	Sterimol/B2: 3.41406	Sterimol/B3: 3.58372
Sterimol/B4: 6.2675	Sterimol/L: 21.0885

Surface and Volume Properties
Accessible surface: 618.627	Positive charged surface: 401.265	Negative charged surface: 217.362	Volume: 323.5
Hydrophobic surface: 488.436	Hydrophilic surface: 130.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00399913
ASINEX-ZINC04903485