MMsINC Database Search


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MMsINC code: MMs02713453

Type: Neutral
Formula: C₁₄H₈N₂O₅

SMILES:

O1C(=Nc2c(cc(O)cc2)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H8N2O5/c17-10-5-6-12-11(7-10)14(18)21-13(15-12)8-1-3-9(4-2-8)16(19)20/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8709 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -4.94344	SlogP: 2.5491	Reactive groups: 0

Topological Properties
Globularity: 0.00458118	Sterimol/B1: 2.097	Sterimol/B2: 2.69312	Sterimol/B3: 3.42762
Sterimol/B4: 5.38811	Sterimol/L: 16.2345

Surface and Volume Properties
Accessible surface: 474.773	Positive charged surface: 217.567	Negative charged surface: 257.206	Volume: 236
Hydrophobic surface: 270.189	Hydrophilic surface: 204.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.