MMsINC Database Search


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

MMsINC code: MMs03009405

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1cccnc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H15N3O4/c26-22(29-14-15-7-9-17(10-8-15)25(27)28)19-12-21(16-4-3-11-23-13-16)24-20-6-2-1-5-18(19)20/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.611 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.05032	SlogP: 4.8284	Reactive groups: 0

Topological Properties
Globularity: 0.0397119	Sterimol/B1: 2.56137	Sterimol/B2: 3.64415	Sterimol/B3: 3.70762
Sterimol/B4: 11.4888	Sterimol/L: 16.8561

Surface and Volume Properties
Accessible surface: 645.927	Positive charged surface: 334.308	Negative charged surface: 300.548	Volume: 349
Hydrophobic surface: 496.426	Hydrophilic surface: 149.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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.