MMsINC Database Search


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MMsINC code: MMs03383419

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

Oc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-]

InChI:

InChI=1/C7H6N2O5/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9739 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -2.76386	SlogP: 1.51702	Reactive groups: 0

Topological Properties
Globularity: 0.0820974	Sterimol/B1: 2.86959	Sterimol/B2: 3.01735	Sterimol/B3: 4.30647
Sterimol/B4: 4.59463	Sterimol/L: 9.29795

Surface and Volume Properties
Accessible surface: 351.916	Positive charged surface: 128.566	Negative charged surface: 223.351	Volume: 153.25
Hydrophobic surface: 163.017	Hydrophilic surface: 188.899

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.