MMsINC Database Search


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MMsINC code: MMs00006453

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

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

InChI:

InChI=1/C7H8N2O3/c8-12-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2943 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -2.37723	SlogP: 1.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0457617	Sterimol/B1: 2.37722	Sterimol/B2: 2.47423	Sterimol/B3: 3.04849
Sterimol/B4: 4.82872	Sterimol/L: 12.2722

Surface and Volume Properties
Accessible surface: 354.091	Positive charged surface: 176.961	Negative charged surface: 177.13	Volume: 147.125
Hydrophobic surface: 187.706	Hydrophilic surface: 166.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.