MMsINC Database Search


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

MMsINC code: MMs02786099

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H17N3O3/c1-28-17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)23-22(24-21)18-9-5-6-10-19(18)25(26)27/h2-14H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.003 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -8.30573	SlogP: 5.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0392312	Sterimol/B1: 2.5233	Sterimol/B2: 3.10865	Sterimol/B3: 3.89412
Sterimol/B4: 8.64054	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 616.695	Positive charged surface: 349.552	Negative charged surface: 267.142	Volume: 347.25
Hydrophobic surface: 527.268	Hydrophilic surface: 89.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.