MMsINC Database Search


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MMsINC code: MMs03217160

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

Oc1cc(N)ccc1[N+](=O)[O-]

InChI:

InChI=1/C6H6N2O3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.419 kcal/mol

Physical Properties
Molecular Weight: 154.125 g/mol	logS: -1.53404	SlogP: 0.8826	Reactive groups: 0

Topological Properties
Globularity: 0.00757487	Sterimol/B1: 2.097	Sterimol/B2: 2.26383	Sterimol/B3: 2.62338
Sterimol/B4: 5.09847	Sterimol/L: 10.0895

Surface and Volume Properties
Accessible surface: 311.642	Positive charged surface: 160.937	Negative charged surface: 150.705	Volume: 127.375
Hydrophobic surface: 129.182	Hydrophilic surface: 182.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.