MMsINC Database Search


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

MMsINC code: MMs02664353

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O=C(Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H12N2O3/c1-10(17)15-13-6-2-11(3-7-13)12-4-8-14(9-5-12)16(18)19/h2-9H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2467 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -4.81094	SlogP: 3.2202	Reactive groups: 0

Topological Properties
Globularity: 0.00733247	Sterimol/B1: 2.5077	Sterimol/B2: 2.5238	Sterimol/B3: 3.39696
Sterimol/B4: 4.37685	Sterimol/L: 16.6039

Surface and Volume Properties
Accessible surface: 473.25	Positive charged surface: 210.714	Negative charged surface: 252.315	Volume: 235.875
Hydrophobic surface: 340.009	Hydrophilic surface: 133.241

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