MMsINC Database Search


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

MMsINC code: MMs02046971

Type: Neutral
Formula: C₁₆H₁₃N₃S

SMILES:

S(Cc1ccccc1)c1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C16H13N3S/c1-2-5-13(6-3-1)12-20-16-9-8-15(18-19-16)14-7-4-10-17-11-14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9311 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -4.35716	SlogP: 4.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0356398	Sterimol/B1: 3.6172	Sterimol/B2: 3.61769	Sterimol/B3: 3.96991
Sterimol/B4: 4.67453	Sterimol/L: 18.5449

Surface and Volume Properties
Accessible surface: 529.043	Positive charged surface: 296.027	Negative charged surface: 227.609	Volume: 269.25
Hydrophobic surface: 438.313	Hydrophilic surface: 90.73

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

Ions/Tautomers related molecules: no related molecules available.