MMsINC Database Search


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

MMsINC code: MMs03807238

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(C(=O)CNC(=O)C(N)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O5/c18-15(10-12-4-2-1-3-5-12)17(22)19-11-16(21)25-14-8-6-13(7-9-14)20(23)24/h1-9,15H,10-11,18H2,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.33 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.21457	SlogP: 1.18637	Reactive groups: 0

Topological Properties
Globularity: 0.0421728	Sterimol/B1: 2.9475	Sterimol/B2: 3.44762	Sterimol/B3: 3.83294
Sterimol/B4: 7.05329	Sterimol/L: 19.105

Surface and Volume Properties
Accessible surface: 610.682	Positive charged surface: 324.197	Negative charged surface: 286.485	Volume: 309.875
Hydrophobic surface: 402.47	Hydrophilic surface: 208.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03807239
PUBCHEM-ZINC06580712