MMsINC Database Search


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

MMsINC code: MMs00304245

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S=C1NN=C(N1CC=C)c1ccc(cc1)C

InChI:

InChI=1/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0613 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -4.03262	SlogP: 2.03272	Reactive groups: 0

Topological Properties
Globularity: 0.0410007	Sterimol/B1: 2.78389	Sterimol/B2: 2.96038	Sterimol/B3: 3.77091
Sterimol/B4: 5.59477	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 447.641	Positive charged surface: 237.318	Negative charged surface: 210.323	Volume: 226.25
Hydrophobic surface: 266.351	Hydrophilic surface: 181.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.