MMsINC Database Search


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MMsINC code: MMs00079184

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2776 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -2.3026	SlogP: 1.793	Reactive groups: 0

Topological Properties
Globularity: 0.0104172	Sterimol/B1: 2.10377	Sterimol/B2: 2.33322	Sterimol/B3: 2.51227
Sterimol/B4: 4.92638	Sterimol/L: 11.9861

Surface and Volume Properties
Accessible surface: 359.59	Positive charged surface: 166.953	Negative charged surface: 192.637	Volume: 160.875
Hydrophobic surface: 202.285	Hydrophilic surface: 157.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.