MMsINC Database Search


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MMsINC code: MMs02082440

Type: Neutral
Formula: C₉H₉N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NC

InChI:

InChI=1/C9H9N3O4/c1-10-8(13)9(14)11-6-2-4-7(5-3-6)12(15)16/h2-5H,1H3,(H,10,13)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0368 kcal/mol

Physical Properties
Molecular Weight: 223.188 g/mol	logS: -2.54977	SlogP: 0.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0154808	Sterimol/B1: 2.131	Sterimol/B2: 2.70797	Sterimol/B3: 3.50087
Sterimol/B4: 4.13764	Sterimol/L: 14.9321

Surface and Volume Properties
Accessible surface: 411.548	Positive charged surface: 227.04	Negative charged surface: 184.508	Volume: 188.875
Hydrophobic surface: 226.875	Hydrophilic surface: 184.673

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.