MMsINC Database Search


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

MMsINC code: MMs03189720

Type: Neutral
Formula: C₁₄H₁₀N₄O₂S

SMILES:

s1cc(nc1Nc1ccc([N+](=O)[O-])cc1)-c1ncccc1

InChI:

InChI=1/C14H10N4O2S/c19-18(20)11-6-4-10(5-7-11)16-14-17-13(9-21-14)12-3-1-2-8-15-12/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1057 kcal/mol

Physical Properties
Molecular Weight: 298.326 g/mol	logS: -4.37264	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0124893	Sterimol/B1: 2.3441	Sterimol/B2: 2.80228	Sterimol/B3: 3.09892
Sterimol/B4: 5.16459	Sterimol/L: 17.9182

Surface and Volume Properties
Accessible surface: 509.837	Positive charged surface: 249.365	Negative charged surface: 260.472	Volume: 258.25
Hydrophobic surface: 373.614	Hydrophilic surface: 136.223

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.