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MMsINC code: MMs03538413

Type: Ionized
Formula: C₁₆H₁₂N₂O₄-2

SMILES:

O=C([O-])Cc1cc(N=Nc2cc(ccc2)CC(=O)[O-])ccc1

InChI:

InChI=1/C16H14N2O4/c19-15(20)9-11-3-1-5-13(7-11)17-18-14-6-2-4-12(8-14)10-16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)/p-2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6567 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.86032	SlogP: 0.68674	Reactive groups: 0

Topological Properties
Globularity: 0.0266536	Sterimol/B1: 2.53115	Sterimol/B2: 2.82557	Sterimol/B3: 3.0993
Sterimol/B4: 7.24027	Sterimol/L: 17.0091

Surface and Volume Properties
Accessible surface: 542.086	Positive charged surface: 246.453	Negative charged surface: 295.633	Volume: 270.125
Hydrophobic surface: 367.988	Hydrophilic surface: 174.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs03538412
PUBCHEM-ZINC06092306