MMsINC Database Search


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MMsINC code: MMs02862033

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C7H6N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.634 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -2.73636	SlogP: 1.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0149602	Sterimol/B1: 2.37408	Sterimol/B2: 2.37602	Sterimol/B3: 2.4375
Sterimol/B4: 6.52731	Sterimol/L: 10.9142

Surface and Volume Properties
Accessible surface: 348.418	Positive charged surface: 138.415	Negative charged surface: 210.003	Volume: 153.5
Hydrophobic surface: 140.502	Hydrophilic surface: 207.916

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.