MMsINC Database Search


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

MMsINC code: MMs00286021

Type: Neutral
Formula: C₁₅H₁₁N₃O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C15H11N3O7/c19-15(10-4-11(17(20)21)6-12(5-10)18(22)23)16-7-9-1-2-13-14(3-9)25-8-24-13/h1-6H,7-8H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5917 kcal/mol

Physical Properties
Molecular Weight: 345.267 g/mol	logS: -4.83447	SlogP: 2.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0531625	Sterimol/B1: 2.63857	Sterimol/B2: 3.62766	Sterimol/B3: 4.91349
Sterimol/B4: 6.42714	Sterimol/L: 17.3884

Surface and Volume Properties
Accessible surface: 556.519	Positive charged surface: 254.076	Negative charged surface: 302.443	Volume: 279
Hydrophobic surface: 289.076	Hydrophilic surface: 267.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.