MMsINC Database Search


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MMsINC code: MMs01088768

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

O=CN(C)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.236 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -2.16749	SlogP: 1.1874	Reactive groups: 0

Topological Properties
Globularity: 0.183812	Sterimol/B1: 2.28435	Sterimol/B2: 3.52326	Sterimol/B3: 4.82263
Sterimol/B4: 5.45739	Sterimol/L: 10.2971

Surface and Volume Properties
Accessible surface: 348.394	Positive charged surface: 190.175	Negative charged surface: 158.219	Volume: 159.625
Hydrophobic surface: 233.513	Hydrophilic surface: 114.881

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.