MMsINC Database Search


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

MMsINC code: MMs00491313

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S(CCc1ccncc1)c1nc(C)c(cn1)C

InChI:

InChI=1/C13H15N3S/c1-10-9-15-13(16-11(10)2)17-8-5-12-3-6-14-7-4-12/h3-4,6-7,9H,5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9644 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -2.95597	SlogP: 2.82321	Reactive groups: 0

Topological Properties
Globularity: 0.0564699	Sterimol/B1: 2.40958	Sterimol/B2: 3.62018	Sterimol/B3: 3.62527
Sterimol/B4: 5.83409	Sterimol/L: 14.9308

Surface and Volume Properties
Accessible surface: 496.049	Positive charged surface: 343.454	Negative charged surface: 152.595	Volume: 245.75
Hydrophobic surface: 417.371	Hydrophilic surface: 78.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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.