MMsINC Database Search


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

MMsINC code: MMs00297814

Type: Neutral
Formula: C₁₁H₁₀N₃S+

SMILES:

s1cncc1-c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C11H9N3S/c1-14-9-5-3-2-4-8(9)13-11(14)10-6-12-7-15-10/h2-7H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4901 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -3.19829	SlogP: 2.4751	Reactive groups: 0

Topological Properties
Globularity: 0.0344028	Sterimol/B1: 2.09006	Sterimol/B2: 2.71871	Sterimol/B3: 3.53245
Sterimol/B4: 6.51543	Sterimol/L: 13.2054

Surface and Volume Properties
Accessible surface: 405.496	Positive charged surface: 274.789	Negative charged surface: 130.706	Volume: 202.625
Hydrophobic surface: 294.842	Hydrophilic surface: 110.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00297815
ASINEX-ZINC04035960