MMsINC Database Search


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MMsINC code: MMs00021593

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

O=[N+]([O-])c1cc([n+]([O-])cc1)C

InChI:

InChI=1/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5926 kcal/mol

Physical Properties
Molecular Weight: 154.125 g/mol	logS: -1.56365	SlogP: 0.53662	Reactive groups: 0

Topological Properties
Globularity: 0.0223991	Sterimol/B1: 2.09885	Sterimol/B2: 2.51201	Sterimol/B3: 3.18232
Sterimol/B4: 5.24027	Sterimol/L: 10.0846

Surface and Volume Properties
Accessible surface: 313.243	Positive charged surface: 117.77	Negative charged surface: 195.473	Volume: 127.875
Hydrophobic surface: 194.85	Hydrophilic surface: 118.393

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.