MMsINC Database Search


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

MMsINC code: MMs02507858

Type: Neutral
Formula: C₁₃H₁₁N₅S

SMILES:

s1c2c(nc1N\N=C(\C)/c1ncccn1)cccc2

InChI:

InChI=1/C13H11N5S/c1-9(12-14-7-4-8-15-12)17-18-13-16-10-5-2-3-6-11(10)19-13/h2-8H,1H3,(H,16,18)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2232 kcal/mol

Physical Properties
Molecular Weight: 269.332 g/mol	logS: -3.3346	SlogP: 2.9224	Reactive groups: 0

Topological Properties
Globularity: 0.00288666	Sterimol/B1: 1.969	Sterimol/B2: 2.19321	Sterimol/B3: 2.51207
Sterimol/B4: 7.03199	Sterimol/L: 16.6714

Surface and Volume Properties
Accessible surface: 500.803	Positive charged surface: 311.753	Negative charged surface: 189.05	Volume: 246.25
Hydrophobic surface: 414.302	Hydrophilic surface: 86.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.