MMsINC Database Search


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

MMsINC code: MMs00086160

Type: Neutral
Formula: C₁₁H₉N₃O₄S

SMILES:

s1ccnc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C11H9N3O4S/c1-18-9-3-2-7(6-8(9)14(16)17)10(15)13-11-12-4-5-19-11/h2-6H,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3175 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -3.66685	SlogP: 2.3122	Reactive groups: 0

Topological Properties
Globularity: 0.00401708	Sterimol/B1: 2.05363	Sterimol/B2: 2.37341	Sterimol/B3: 2.37571
Sterimol/B4: 6.92502	Sterimol/L: 15.6009

Surface and Volume Properties
Accessible surface: 469.465	Positive charged surface: 255.223	Negative charged surface: 214.241	Volume: 228.75
Hydrophobic surface: 319.37	Hydrophilic surface: 150.095

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.