MMsINC Database Search


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MMsINC code: MMs02815639

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

O=[N+]([O-])Cc1ncccc1

InChI:

InChI=1/C6H6N2O2/c9-8(10)5-6-3-1-2-4-7-6/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0563 kcal/mol

Physical Properties
Molecular Weight: 138.126 g/mol	logS: -1.01393	SlogP: 1.1247	Reactive groups: 1

Topological Properties
Globularity: 0.106456	Sterimol/B1: 2.51126	Sterimol/B2: 2.81271	Sterimol/B3: 3.39463
Sterimol/B4: 4.8411	Sterimol/L: 10.2035

Surface and Volume Properties
Accessible surface: 304.782	Positive charged surface: 162.05	Negative charged surface: 142.732	Volume: 123.625
Hydrophobic surface: 200.255	Hydrophilic surface: 104.527

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.