MMsINC Database Search


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MMsINC code: MMs00737510

Type: Neutral
Formula: C₉H₉N₃O₄

SMILES:

O=[N+]([O-])c1cc(N\C=C\[N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C9H9N3O4/c1-7-2-3-8(12(15)16)6-9(7)10-4-5-11(13)14/h2-6,10H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5908 kcal/mol

Physical Properties
Molecular Weight: 223.188 g/mol	logS: -2.93207	SlogP: 2.06302	Reactive groups: 1

Topological Properties
Globularity: 0.00910737	Sterimol/B1: 2.03553	Sterimol/B2: 2.10356	Sterimol/B3: 2.51222
Sterimol/B4: 8.25365	Sterimol/L: 12.8351

Surface and Volume Properties
Accessible surface: 412.035	Positive charged surface: 159.246	Negative charged surface: 252.789	Volume: 189
Hydrophobic surface: 232.122	Hydrophilic surface: 179.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.