MMsINC Database Search


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

MMsINC code: MMs01754564

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N=C1Nc1ccccc1C

InChI:

InChI=1/C16H13N3OS/c1-11-5-2-3-7-13(11)18-16-19-15(20)14(21-16)9-12-6-4-8-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.93 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -3.91162	SlogP: 3.47242	Reactive groups: 0

Topological Properties
Globularity: 0.00788398	Sterimol/B1: 1.969	Sterimol/B2: 2.29494	Sterimol/B3: 2.69345
Sterimol/B4: 7.43456	Sterimol/L: 16.3671

Surface and Volume Properties
Accessible surface: 520.705	Positive charged surface: 303.799	Negative charged surface: 216.906	Volume: 272
Hydrophobic surface: 400.966	Hydrophilic surface: 119.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.