MMsINC Database Search


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

MMsINC code: MMs01086449

Type: Neutral
Formula: C₂₀H₁₆N₄O₅

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1

InChI:

InChI=1/C20H16N4O5/c25-20(22-15-6-8-16(9-7-15)23(26)27)18-12-17(24(28)29)10-11-19(18)21-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.127 kcal/mol

Physical Properties
Molecular Weight: 392.371 g/mol	logS: -6.49969	SlogP: 4.6338	Reactive groups: 0

Topological Properties
Globularity: 0.0559401	Sterimol/B1: 2.55373	Sterimol/B2: 3.60558	Sterimol/B3: 3.70759
Sterimol/B4: 12.5881	Sterimol/L: 14.9458

Surface and Volume Properties
Accessible surface: 648.57	Positive charged surface: 286.264	Negative charged surface: 362.306	Volume: 342.25
Hydrophobic surface: 448.495	Hydrophilic surface: 200.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.