MMsINC Database Search


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

MMsINC code: MMs00727245

Type: Tautomer
Formula: C₁₁H₁₇N₃S

SMILES:

S=C(Nc1ccccc1)NCCN(C)C

InChI:

InChI=1/C11H17N3S/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6755 kcal/mol

Physical Properties
Molecular Weight: 223.344 g/mol	logS: -2.54272	SlogP: 1.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0233697	Sterimol/B1: 2.84195	Sterimol/B2: 3.02945	Sterimol/B3: 3.11392
Sterimol/B4: 4.65441	Sterimol/L: 15.8059

Surface and Volume Properties
Accessible surface: 472.158	Positive charged surface: 340.221	Negative charged surface: 131.937	Volume: 227.25
Hydrophobic surface: 377.288	Hydrophilic surface: 94.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00727244
CHEMBRIDGE-ZINC02853444