MMsINC Database Search


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

MMsINC code: MMs01973820

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(Nc3cc(ccc3)C)c2cc1C

InChI:

InChI=1/C14H13N3S/c1-9-4-3-5-11(6-9)17-13-12-7-10(2)18-14(12)16-8-15-13/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8798 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.27156	SlogP: 4.05174	Reactive groups: 0

Topological Properties
Globularity: 0.0369389	Sterimol/B1: 2.24564	Sterimol/B2: 3.69241	Sterimol/B3: 3.78894
Sterimol/B4: 5.77509	Sterimol/L: 14.6146

Surface and Volume Properties
Accessible surface: 477.901	Positive charged surface: 275.19	Negative charged surface: 197.099	Volume: 245
Hydrophobic surface: 399.336	Hydrophilic surface: 78.565

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.