MMsINC Database Search


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

MMsINC code: MMs00106152

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S=C1NC(NN1c1ccccc1)(C(C)C)C

InChI:

InChI=1/C12H17N3S/c1-9(2)12(3)13-11(16)15(14-12)10-7-5-4-6-8-10/h4-9,14H,1-3H3,(H,13,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2988 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.49889	SlogP: 2.2579	Reactive groups: 0

Topological Properties
Globularity: 0.127567	Sterimol/B1: 3.30522	Sterimol/B2: 4.21466	Sterimol/B3: 4.24138
Sterimol/B4: 4.57061	Sterimol/L: 13.192

Surface and Volume Properties
Accessible surface: 452.594	Positive charged surface: 252.325	Negative charged surface: 200.269	Volume: 237
Hydrophobic surface: 305.969	Hydrophilic surface: 146.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.