MMsINC Database Search


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MMsINC code: MMs00529279

Type: Neutral
Formula: C₆H₄N₂O₅

SMILES:

Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4563 kcal/mol

Physical Properties
Molecular Weight: 184.107 g/mol	logS: -2.60339	SlogP: 1.2086	Reactive groups: 0

Topological Properties
Globularity: 0.00867245	Sterimol/B1: 2.097	Sterimol/B2: 2.25965	Sterimol/B3: 3.07765
Sterimol/B4: 5.89779	Sterimol/L: 10.6892

Surface and Volume Properties
Accessible surface: 331.91	Positive charged surface: 108.035	Negative charged surface: 223.875	Volume: 135.75
Hydrophobic surface: 113.705	Hydrophilic surface: 218.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.