MMsINC Database Search


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MMsINC code: MMs02991931

Type: Ionized
Formula: C₁₆H₁₀N₂O₄-2

SMILES:

O=C([O-])c1cc(nc2c1cc1c(nc(cc1C(=O)[O-])C)c2)C

InChI:

InChI=1/C16H12N2O4/c1-7-3-11(15(19)20)9-5-10-12(16(21)22)4-8(2)18-14(10)6-13(9)17-7/h3-6H,1-2H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.432 kcal/mol

Physical Properties
Molecular Weight: 294.266 g/mol	logS: -3.64844	SlogP: 0.12684	Reactive groups: 0

Topological Properties
Globularity: 0.0175505	Sterimol/B1: 2.54271	Sterimol/B2: 2.70971	Sterimol/B3: 2.7281
Sterimol/B4: 7.03339	Sterimol/L: 13.7394

Surface and Volume Properties
Accessible surface: 496.662	Positive charged surface: 232.824	Negative charged surface: 253.138	Volume: 260
Hydrophobic surface: 300.936	Hydrophilic surface: 195.726

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:

MMs02991930
PUBCHEM-ZINC03087982