MMsINC Database Search


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MMsINC code: MMs03129436

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

OCC(N=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C8H8N2O4/c11-5-7(9-12)6-3-1-2-4-8(6)10(13)14/h1-4,7,11H,5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8709 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -2.37355	SlogP: 1.4901	Reactive groups: 0

Topological Properties
Globularity: 0.143623	Sterimol/B1: 2.46078	Sterimol/B2: 2.7553	Sterimol/B3: 4.0744
Sterimol/B4: 6.47925	Sterimol/L: 10.7629

Surface and Volume Properties
Accessible surface: 361.928	Positive charged surface: 158.574	Negative charged surface: 203.354	Volume: 163.625
Hydrophobic surface: 249.076	Hydrophilic surface: 112.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.