MMsINC Database Search


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MMsINC code: MMs00017627

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

Oc1cc([N+](=O)[O-])c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8857 kcal/mol

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

Topological Properties
Globularity: 0.0195522	Sterimol/B1: 2.31947	Sterimol/B2: 2.45963	Sterimol/B3: 3.0018
Sterimol/B4: 5.64539	Sterimol/L: 9.3866

Surface and Volume Properties
Accessible surface: 309.229	Positive charged surface: 154.722	Negative charged surface: 154.507	Volume: 127.375
Hydrophobic surface: 129.921	Hydrophilic surface: 179.308

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.