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MMsINC code: MMs02102444

Type: Neutral
Formula: C₁₆H₁₁N₂O₄+

SMILES:

OC(=O)c1cccnc1-c1ccc2[n+](c1)cccc2C(O)=O

InChI:

InChI=1/C16H10N2O4/c19-15(20)11-4-2-8-18-9-10(5-6-13(11)18)14-12(16(21)22)3-1-7-17-14/h1-9H,(H-,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.255 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -2.5059	SlogP: 1.8837	Reactive groups: 0

Topological Properties
Globularity: 0.0613267	Sterimol/B1: 2.68517	Sterimol/B2: 3.6714	Sterimol/B3: 3.77381
Sterimol/B4: 5.47302	Sterimol/L: 14.6164

Surface and Volume Properties
Accessible surface: 489.141	Positive charged surface: 319.839	Negative charged surface: 167.115	Volume: 260
Hydrophobic surface: 277.385	Hydrophilic surface: 211.756

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

MMs02102445
KEYORGANICS-ZINC01395004