MMsINC Database Search


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

MMsINC code: MMs02082412

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H13N3O4/c19-14(16-10-11-4-2-1-3-5-11)15(20)17-12-6-8-13(9-7-12)18(21)22/h1-9H,10H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6325 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -4.31767	SlogP: 2.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0432918	Sterimol/B1: 3.02979	Sterimol/B2: 3.5346	Sterimol/B3: 4.01682
Sterimol/B4: 5.58773	Sterimol/L: 18.0861

Surface and Volume Properties
Accessible surface: 541.542	Positive charged surface: 264.372	Negative charged surface: 277.17	Volume: 267
Hydrophobic surface: 358.141	Hydrophilic surface: 183.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.