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MMsINC code: MMs01292762

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1ccc[n+]([O-])c1

InChI:

InChI=1/C13H11N3O3/c17-12-5-3-10(4-6-12)8-14-15-13(18)11-2-1-7-16(19)9-11/h1-9,17H,(H,15,18)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5193 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.25135	SlogP: 0.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00118901	Sterimol/B1: 2.11621	Sterimol/B2: 2.21453	Sterimol/B3: 2.92886
Sterimol/B4: 5.44201	Sterimol/L: 16.9821

Surface and Volume Properties
Accessible surface: 488.01	Positive charged surface: 242.024	Negative charged surface: 245.986	Volume: 235.25
Hydrophobic surface: 319.069	Hydrophilic surface: 168.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.