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MMsINC code: MMs02383039

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

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

InChI:

InChI=1/C8H8N2O4/c9-7(8(11)12)5-1-3-6(4-2-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8857 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -1.83587	SlogP: 0.7747	Reactive groups: 0

Topological Properties
Globularity: 0.125397	Sterimol/B1: 2.39559	Sterimol/B2: 2.56429	Sterimol/B3: 4.04336
Sterimol/B4: 4.72299	Sterimol/L: 11.1249

Surface and Volume Properties
Accessible surface: 367.565	Positive charged surface: 171.786	Negative charged surface: 195.779	Volume: 164.25
Hydrophobic surface: 143.347	Hydrophilic surface: 224.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02383040
NCID-ZINC04204141