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MMsINC code: MMs01288764

Type: Neutral
Formula: C₁₆H₁₂N₂O₉

SMILES:

O(C(=O)COCC(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C16H12N2O9/c19-15(26-13-5-1-11(2-6-13)17(21)22)9-25-10-16(20)27-14-7-3-12(4-8-14)18(23)24/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.348 kcal/mol

Physical Properties
Molecular Weight: 376.277 g/mol	logS: -5.59464	SlogP: 2.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0453889	Sterimol/B1: 2.40858	Sterimol/B2: 3.58036	Sterimol/B3: 4.81795
Sterimol/B4: 4.95737	Sterimol/L: 20.8362

Surface and Volume Properties
Accessible surface: 626.993	Positive charged surface: 282.181	Negative charged surface: 344.813	Volume: 304.375
Hydrophobic surface: 376.76	Hydrophilic surface: 250.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.