MMsINC Database Search


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MMsINC code: MMs00774302

Type: Ionized
Formula: C₁₄H₈N₂O₅-2

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cccnc1C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-12(10-2-1-7-15-11(10)14(20)21)16-9-5-3-8(4-6-9)13(18)19/h1-7H,(H,16,17)(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5588 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -2.70935	SlogP: -0.9391	Reactive groups: 0

Topological Properties
Globularity: 0.0638807	Sterimol/B1: 2.25292	Sterimol/B2: 2.47474	Sterimol/B3: 4.38938
Sterimol/B4: 6.66165	Sterimol/L: 15.5175

Surface and Volume Properties
Accessible surface: 487.925	Positive charged surface: 214.118	Negative charged surface: 273.807	Volume: 242.375
Hydrophobic surface: 265.765	Hydrophilic surface: 222.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00774301
CHEMBRIDGE-ZINC04649243