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MMsINC code: MMs03704410

Type: Neutral
Formula: C₁₈H₁₃N₃O₄

SMILES:

OC(=O)c1ccccc1\C=C(\[N+](=O)[O-])/Nc1c2c(cccc2)cnc1

InChI:

InChI=1/C18H13N3O4/c22-18(23)15-8-4-1-5-12(15)9-17(21(24)25)20-16-11-19-10-13-6-2-3-7-14(13)16/h1-11,20H,(H,22,23)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.301 kcal/mol

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -4.92642	SlogP: 3.6202	Reactive groups: 1

Topological Properties
Globularity: 0.096081	Sterimol/B1: 3.13032	Sterimol/B2: 4.02659	Sterimol/B3: 4.73609
Sterimol/B4: 5.46636	Sterimol/L: 16.4332

Surface and Volume Properties
Accessible surface: 550.296	Positive charged surface: 294.78	Negative charged surface: 242.438	Volume: 296.125
Hydrophobic surface: 388.066	Hydrophilic surface: 162.23

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03704411
PUBCHEM-ZINC06393542