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MMsINC code: MMs00023437

Type: Ionized
Formula: C₈H₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6073 kcal/mol

Physical Properties
Molecular Weight: 209.137 g/mol	logS: -2.65708	SlogP: -0.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0424802	Sterimol/B1: 2.44771	Sterimol/B2: 2.65869	Sterimol/B3: 3.04674
Sterimol/B4: 6.39917	Sterimol/L: 11.235

Surface and Volume Properties
Accessible surface: 357.293	Positive charged surface: 134.815	Negative charged surface: 222.478	Volume: 162.125
Hydrophobic surface: 96.0977	Hydrophilic surface: 261.1953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00023436
ALFAAESAR-ZINC02526460