MMsINC Database Search


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

MMsINC code: MMs03191718

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H17N3O4/c24-20(21-16-6-10-18(11-7-16)23(25)26)22-17-8-12-19(13-9-17)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.603 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -5.86056	SlogP: 5.0842	Reactive groups: 0

Topological Properties
Globularity: 0.0231431	Sterimol/B1: 3.0974	Sterimol/B2: 3.56232	Sterimol/B3: 3.72347
Sterimol/B4: 5.57963	Sterimol/L: 21.9531

Surface and Volume Properties
Accessible surface: 645.017	Positive charged surface: 331.028	Negative charged surface: 313.989	Volume: 332.75
Hydrophobic surface: 493.86	Hydrophilic surface: 151.157

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.