MMsINC Database Search


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MMsINC code: MMs02319499

Type: Neutral
Formula: C₁₃H₁₀N₂O₅

SMILES:

O(C)c1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H10N2O5/c1-20-13-5-3-2-4-11(13)10-7-6-9(14(16)17)8-12(10)15(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.195 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -5.4421	SlogP: 3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.140417	Sterimol/B1: 2.30545	Sterimol/B2: 2.40045	Sterimol/B3: 5.35742
Sterimol/B4: 7.1096	Sterimol/L: 13.4192

Surface and Volume Properties
Accessible surface: 456.07	Positive charged surface: 218.732	Negative charged surface: 235.476	Volume: 232.75
Hydrophobic surface: 315.596	Hydrophilic surface: 140.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.