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MMsINC code: MMs02004989

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C19H19N3O5/c1-27-11-10-20-19(24)17(21-18(23)15-7-3-2-4-8-15)13-14-6-5-9-16(12-14)22(25)26/h2-9,12-13H,10-11H2,1H3,(H,20,24)(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.902 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.97572	SlogP: 2.1283	Reactive groups: 0

Topological Properties
Globularity: 0.11141	Sterimol/B1: 2.26649	Sterimol/B2: 2.38704	Sterimol/B3: 6.84097
Sterimol/B4: 7.57821	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 612.339	Positive charged surface: 366.179	Negative charged surface: 246.16	Volume: 340.375
Hydrophobic surface: 484.709	Hydrophilic surface: 127.63

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02004990
IFLAB-ZINC03055959