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MMsINC code: MMs01083456

Type: Neutral
Formula: C₁₇H₁₅N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C

InChI:

InChI=1/C17H15N3O5/c1-2-10-18-17(22)14(11-13-8-9-15(25-13)20(23)24)19-16(21)12-6-4-3-5-7-12/h2-9,11H,1,10H2,(H,18,22)(H,19,21)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5379 kcal/mol

Physical Properties
Molecular Weight: 341.323 g/mol	logS: -5.39214	SlogP: 2.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0528411	Sterimol/B1: 2.14676	Sterimol/B2: 2.29268	Sterimol/B3: 4.54327
Sterimol/B4: 9.9318	Sterimol/L: 17.1303

Surface and Volume Properties
Accessible surface: 585.061	Positive charged surface: 287.785	Negative charged surface: 297.275	Volume: 306.375
Hydrophobic surface: 380.839	Hydrophilic surface: 204.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.