MMsINC Database Search


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

MMsINC code: MMs02129031

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

s1c2c(ncnc2NC(C)C)c(c1)C

InChI:

InChI=1/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8046 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.67958	SlogP: 2.82002	Reactive groups: 0

Topological Properties
Globularity: 0.0570167	Sterimol/B1: 3.18058	Sterimol/B2: 3.31686	Sterimol/B3: 4.50337
Sterimol/B4: 4.55481	Sterimol/L: 13.0673

Surface and Volume Properties
Accessible surface: 419.696	Positive charged surface: 275.781	Negative charged surface: 143.915	Volume: 202
Hydrophobic surface: 309.632	Hydrophilic surface: 110.064

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.