MMsINC Database Search


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

MMsINC code: MMs03336492

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N3O5/c22-17(11-5-7-13(8-6-11)21(25)26)20-16(18(23)24)9-12-10-19-15-4-2-1-3-14(12)15/h1-8,10,16,19H,9H2,(H,20,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4705 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -4.43635	SlogP: 2.50177	Reactive groups: 0

Topological Properties
Globularity: 0.129714	Sterimol/B1: 2.8057	Sterimol/B2: 4.41903	Sterimol/B3: 5.26219
Sterimol/B4: 7.45191	Sterimol/L: 15.9586

Surface and Volume Properties
Accessible surface: 583.724	Positive charged surface: 274.732	Negative charged surface: 305.098	Volume: 312
Hydrophobic surface: 346.953	Hydrophilic surface: 236.771

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03336493
PUBCHEM-ZINC05650269