MMsINC Database Search


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

MMsINC code: MMs02370922

Type: Neutral
Formula: C₁₂H₁₇N₅S

SMILES:

S(C)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1

InChI:

InChI=1/C12H17N5S/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.36775 kcal/mol

Physical Properties
Molecular Weight: 263.369 g/mol	logS: -3.83287	SlogP: 1.594	Reactive groups: 0

Topological Properties
Globularity: 0.188881	Sterimol/B1: 2.20953	Sterimol/B2: 2.79502	Sterimol/B3: 5.24288
Sterimol/B4: 6.09572	Sterimol/L: 14.3283

Surface and Volume Properties
Accessible surface: 481.397	Positive charged surface: 305.818	Negative charged surface: 175.58	Volume: 251.375
Hydrophobic surface: 247.377	Hydrophilic surface: 234.02

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:

Ions/Tautomers related molecules: no related molecules available.