MMsINC Database Search


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

MMsINC code: MMs02704156

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

s1c(C)c(nc1Nc1ncccc1)C

InChI:

InChI=1/C10H11N3S/c1-7-8(2)14-10(12-7)13-9-5-3-4-6-11-9/h3-6H,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6345 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -2.15647	SlogP: 2.89854	Reactive groups: 0

Topological Properties
Globularity: 0.0125498	Sterimol/B1: 2.25223	Sterimol/B2: 2.51312	Sterimol/B3: 2.63774
Sterimol/B4: 6.09411	Sterimol/L: 13.1223

Surface and Volume Properties
Accessible surface: 415.247	Positive charged surface: 257.249	Negative charged surface: 157.998	Volume: 198.5
Hydrophobic surface: 367.632	Hydrophilic surface: 47.615

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.