MMsINC Database Search


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

MMsINC code: MMs03453819

Type: Neutral
Formula: C₁₇H₁₃N₃S

SMILES:

s1cccc1C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C17H13N3S/c1-2-5-14-13(4-1)7-8-19-16(14)17(15-6-3-11-21-15)20-10-9-18-12-20/h1-12,17H/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.364 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -3.99824	SlogP: 4.226	Reactive groups: 0

Topological Properties
Globularity: 0.35608	Sterimol/B1: 3.40497	Sterimol/B2: 4.67762	Sterimol/B3: 6.23179
Sterimol/B4: 6.25489	Sterimol/L: 12.2663

Surface and Volume Properties
Accessible surface: 502.324	Positive charged surface: 285.543	Negative charged surface: 206.273	Volume: 278
Hydrophobic surface: 466.947	Hydrophilic surface: 35.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.