MMsINC Database Search


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

MMsINC code: MMs00501227

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S=C1NC(=O)N(c2ncn(c12)C)Cc1ccccc1

InChI:

InChI=1/C13H12N4OS/c1-16-8-14-11-10(16)12(19)15-13(18)17(11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3628 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -3.8155	SlogP: 2.451	Reactive groups: 0

Topological Properties
Globularity: 0.117683	Sterimol/B1: 3.12074	Sterimol/B2: 3.4717	Sterimol/B3: 4.46248
Sterimol/B4: 5.62877	Sterimol/L: 12.8715

Surface and Volume Properties
Accessible surface: 466.774	Positive charged surface: 288.033	Negative charged surface: 178.741	Volume: 245.625
Hydrophobic surface: 311.511	Hydrophilic surface: 155.263

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.