MMsINC Database Search


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

MMsINC code: MMs00630996

Type: Neutral
Formula: C₁₆H₁₃N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1C)-c1ncccc1

InChI:

InChI=1/C16H13N5S/c1-21-15(14-4-2-3-9-18-14)19-20-16(21)22-11-13-7-5-12(10-17)6-8-13/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7361 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -5.01568	SlogP: 3.66668	Reactive groups: 0

Topological Properties
Globularity: 0.0345838	Sterimol/B1: 1.97067	Sterimol/B2: 3.62482	Sterimol/B3: 3.63504
Sterimol/B4: 5.81384	Sterimol/L: 20.0421

Surface and Volume Properties
Accessible surface: 560.264	Positive charged surface: 335.404	Negative charged surface: 224.86	Volume: 290
Hydrophobic surface: 397.458	Hydrophilic surface: 162.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.