MMsINC Database Search


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MMsINC code: MMs02102445

Type: Ionized
Formula: C₁₆H₉N₂O₄-

SMILES:

O=C([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)=47.1726 kcal/mol

Physical Properties
Molecular Weight: 293.258 g/mol	logS: -3.0268	SlogP: -0.7857	Reactive groups: 0

Topological Properties
Globularity: 0.069372	Sterimol/B1: 2.75887	Sterimol/B2: 4.11624	Sterimol/B3: 4.62517
Sterimol/B4: 4.67238	Sterimol/L: 14.6102

Surface and Volume Properties
Accessible surface: 481.569	Positive charged surface: 251.27	Negative charged surface: 229.441	Volume: 256
Hydrophobic surface: 286.073	Hydrophilic surface: 195.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02102444
KEYORGANICS-ZINC01395004