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MMsINC code: MMs00779285

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C(\C=C\Nc1ccc([N+](=O)[O-])cc1C)c1ccncc1

InChI:

InChI=1/C15H13N3O3/c1-11-10-13(18(20)21)2-3-14(11)17-9-6-15(19)12-4-7-16-8-5-12/h2-10,17H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1863 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.24572	SlogP: 3.10672	Reactive groups: 1

Topological Properties
Globularity: 0.00265528	Sterimol/B1: 2.0192	Sterimol/B2: 2.10658	Sterimol/B3: 2.51207
Sterimol/B4: 6.73404	Sterimol/L: 17.5067

Surface and Volume Properties
Accessible surface: 513.426	Positive charged surface: 262.804	Negative charged surface: 250.622	Volume: 261.75
Hydrophobic surface: 373.489	Hydrophilic surface: 139.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00779286
CHEMBRIDGE-ZINC04706910