MMsINC Database Search


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

MMsINC code: MMs00084837

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

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

InChI:

InChI=1/C12H11N3O4S/c1-2-19-10-4-3-8(7-9(10)15(17)18)11(16)14-12-13-5-6-20-12/h3-7H,2H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9766 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -3.99406	SlogP: 2.7023	Reactive groups: 0

Topological Properties
Globularity: 0.00614414	Sterimol/B1: 2.37633	Sterimol/B2: 2.37781	Sterimol/B3: 2.48969
Sterimol/B4: 6.70532	Sterimol/L: 16.6522

Surface and Volume Properties
Accessible surface: 496.957	Positive charged surface: 265.315	Negative charged surface: 231.643	Volume: 244.75
Hydrophobic surface: 328.163	Hydrophilic surface: 168.794

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.