MMsINC Database Search


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

MMsINC code: MMs00442272

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

s1c(-c2ccncc2)c(nc1NC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5685 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -2.10314	SlogP: 2.55522	Reactive groups: 0

Topological Properties
Globularity: 0.0503293	Sterimol/B1: 2.09014	Sterimol/B2: 2.11181	Sterimol/B3: 3.4955
Sterimol/B4: 5.87896	Sterimol/L: 13.3637

Surface and Volume Properties
Accessible surface: 412.172	Positive charged surface: 301.27	Negative charged surface: 110.901	Volume: 196.375
Hydrophobic surface: 354.997	Hydrophilic surface: 57.175

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.