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MMsINC code: MMs01874243

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O=C1N2C(=Nc3c1cccc3)/C(/CC2)=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H13N3O3/c22-18-15-3-1-2-4-16(15)19-17-13(9-10-20(17)18)11-12-5-7-14(8-6-12)21(23)24/h1-8,11H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7875 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -5.18976	SlogP: 3.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0211631	Sterimol/B1: 2.69662	Sterimol/B2: 3.04543	Sterimol/B3: 3.85097
Sterimol/B4: 5.15529	Sterimol/L: 17.9621

Surface and Volume Properties
Accessible surface: 546.99	Positive charged surface: 276.056	Negative charged surface: 270.934	Volume: 288.75
Hydrophobic surface: 406.583	Hydrophilic surface: 140.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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.