MMsINC Database Search


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MMsINC code: MMs03135139

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H12N2O5/c18-13-7-6-12(17(21)22)8-11(13)9-16-14(15(19)20)10-4-2-1-3-5-10/h1-9,14,18H,(H,19,20)/p-1/b16-9-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.952 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -3.93823	SlogP: 1.306	Reactive groups: 0

Topological Properties
Globularity: 0.107019	Sterimol/B1: 3.51485	Sterimol/B2: 4.34852	Sterimol/B3: 4.37458
Sterimol/B4: 4.55343	Sterimol/L: 15.0876

Surface and Volume Properties
Accessible surface: 494.423	Positive charged surface: 216.734	Negative charged surface: 277.689	Volume: 261.875
Hydrophobic surface: 305.337	Hydrophilic surface: 189.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03135138
PUBCHEM-ZINC04566075