MMsINC Database Search


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MMsINC code: MMs01650290

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=[N+](/[O-])\C

InChI:

InChI=1/C8H8N2O3/c1-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-6H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.856 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -2.60928	SlogP: 1.1538	Reactive groups: 0

Topological Properties
Globularity: 0.022299	Sterimol/B1: 2.18111	Sterimol/B2: 2.53599	Sterimol/B3: 2.58964
Sterimol/B4: 5.24062	Sterimol/L: 12.2193

Surface and Volume Properties
Accessible surface: 357.17	Positive charged surface: 134.745	Negative charged surface: 222.425	Volume: 156.875
Hydrophobic surface: 230.802	Hydrophilic surface: 126.368

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.