MMsINC Database Search


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MMsINC code: MMs00050864

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1C=O

InChI:

InChI=1/C14H10N2O6/c17-8-11-7-13(16(20)21)5-6-14(11)22-9-10-1-3-12(4-2-10)15(18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2325 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -4.78973	SlogP: 3.1609	Reactive groups: 1

Topological Properties
Globularity: 0.0583297	Sterimol/B1: 2.42033	Sterimol/B2: 3.38841	Sterimol/B3: 4.81635
Sterimol/B4: 5.70297	Sterimol/L: 16.8913

Surface and Volume Properties
Accessible surface: 507.774	Positive charged surface: 210.06	Negative charged surface: 297.715	Volume: 252.75
Hydrophobic surface: 279.613	Hydrophilic surface: 228.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.