MMsINC Database Search


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

MMsINC code: MMs00062908

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1c2ncnc(Nc3ccc(cc3)C)c2c(C)c1C

InChI:

InChI=1/C15H15N3S/c1-9-4-6-12(7-5-9)18-14-13-10(2)11(3)19-15(13)17-8-16-14/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4853 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -5.43203	SlogP: 4.36016	Reactive groups: 0

Topological Properties
Globularity: 0.0288803	Sterimol/B1: 2.60937	Sterimol/B2: 2.88919	Sterimol/B3: 3.40723
Sterimol/B4: 5.81818	Sterimol/L: 15.4234

Surface and Volume Properties
Accessible surface: 494.152	Positive charged surface: 286.437	Negative charged surface: 202.894	Volume: 260.5
Hydrophobic surface: 426.508	Hydrophilic surface: 67.644

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.