MMsINC Database Search


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

MMsINC code: MMs00564134

Type: Neutral
Formula: C₉H₁₁N₃S

SMILES:

s1c2nc(cc(c2c(N)c1N)C)C

InChI:

InChI=1/C9H11N3S/c1-4-3-5(2)12-9-6(4)7(10)8(11)13-9/h3H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1055 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -2.932	SlogP: 2.07754	Reactive groups: 0

Topological Properties
Globularity: 0.0193758	Sterimol/B1: 2.12897	Sterimol/B2: 2.50525	Sterimol/B3: 2.51611
Sterimol/B4: 7.138	Sterimol/L: 11.5413

Surface and Volume Properties
Accessible surface: 375.978	Positive charged surface: 227.229	Negative charged surface: 143.64	Volume: 179.75
Hydrophobic surface: 259.766	Hydrophilic surface: 116.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.