MMsINC Database Search


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

MMsINC code: MMs00779957

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H12N2O4/c17-13-7-6-11(16(19)20)9-12(13)15-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9623 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.84462	SlogP: 2.48157	Reactive groups: 0

Topological Properties
Globularity: 0.07889	Sterimol/B1: 3.33735	Sterimol/B2: 4.1963	Sterimol/B3: 4.36852
Sterimol/B4: 5.4976	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 496.206	Positive charged surface: 254.341	Negative charged surface: 241.866	Volume: 245.625
Hydrophobic surface: 331.829	Hydrophilic surface: 164.377

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.