MMsINC Database Search


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MMsINC code: MMs00016826

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

Oc1cc([N+](=O)[O-])ccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7078 kcal/mol

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

Topological Properties
Globularity: 0.00753265	Sterimol/B1: 2.097	Sterimol/B2: 2.26374	Sterimol/B3: 2.63904
Sterimol/B4: 5.09297	Sterimol/L: 10.0905

Surface and Volume Properties
Accessible surface: 313.692	Positive charged surface: 156.278	Negative charged surface: 157.414	Volume: 129.125
Hydrophobic surface: 126.277	Hydrophilic surface: 187.415

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.