MMsINC Database Search


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MMsINC code: MMs00838097

Type: Ionized
Formula: C₁₇H₁₀N₂O₄-2

SMILES:

O=C([O-])c1ccccc1-n1nc(cc1-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O4/c20-16(21)12-8-4-5-9-14(12)19-15(10-13(18-19)17(22)23)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.884 kcal/mol

Physical Properties
Molecular Weight: 306.277 g/mol	logS: -4.54659	SlogP: 0.2663	Reactive groups: 0

Topological Properties
Globularity: 0.233794	Sterimol/B1: 3.41872	Sterimol/B2: 3.67375	Sterimol/B3: 4.58587
Sterimol/B4: 8.80248	Sterimol/L: 12.1618

Surface and Volume Properties
Accessible surface: 511.364	Positive charged surface: 219.342	Negative charged surface: 292.023	Volume: 275.75
Hydrophobic surface: 337.43	Hydrophilic surface: 173.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00838096
CHEMDIV-ZINC00198450