MMsINC Database Search


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

MMsINC code: MMs01955428

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1ccc([N+](=O)[O-])cc1)-c1cc(ccc1)C

InChI:

InChI=1/C18H16N4O4/c1-12-3-2-4-13(11-12)18-20-17(26-21-18)10-9-16(23)19-14-5-7-15(8-6-14)22(24)25/h2-8,11H,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7233 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -6.36126	SlogP: 3.52449	Reactive groups: 0

Topological Properties
Globularity: 0.0261137	Sterimol/B1: 2.52715	Sterimol/B2: 3.10422	Sterimol/B3: 3.72057
Sterimol/B4: 5.43854	Sterimol/L: 21.8427

Surface and Volume Properties
Accessible surface: 621.611	Positive charged surface: 323.897	Negative charged surface: 297.715	Volume: 318.25
Hydrophobic surface: 450.723	Hydrophilic surface: 170.888

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.