MMsINC Database Search


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MMsINC code: MMs03322584

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(OC)=N

InChI:

InChI=1/C8H8N2O4/c1-14-8(9)5-2-3-7(11)6(4-5)10(12)13/h2-4,9,11H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8636 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -2.39565	SlogP: 1.27217	Reactive groups: 0

Topological Properties
Globularity: 0.0124635	Sterimol/B1: 2.35698	Sterimol/B2: 2.39252	Sterimol/B3: 4.0342
Sterimol/B4: 4.86008	Sterimol/L: 12.218

Surface and Volume Properties
Accessible surface: 374.831	Positive charged surface: 214.982	Negative charged surface: 159.85	Volume: 165
Hydrophobic surface: 203.476	Hydrophilic surface: 171.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.