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MMsINC code: MMs02178542

Type: Ionized
Formula: C₈H₇N₂O₄-

SMILES:

O=C([O-])Cc1ccc(N)cc1[N+](=O)[O-]

InChI:

InChI=1/C8H8N2O4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6044 kcal/mol

Physical Properties
Molecular Weight: 195.154 g/mol	logS: -2.18731	SlogP: -0.53063	Reactive groups: 0

Topological Properties
Globularity: 0.0913507	Sterimol/B1: 2.53487	Sterimol/B2: 2.92703	Sterimol/B3: 3.47792
Sterimol/B4: 6.18879	Sterimol/L: 10.4478

Surface and Volume Properties
Accessible surface: 358.396	Positive charged surface: 158.826	Negative charged surface: 199.571	Volume: 160.5
Hydrophobic surface: 142.532	Hydrophilic surface: 215.864

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

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Parent related molecule:

MMs02178541
MDPI-ZINC03845244