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MMsINC code: MMs03098746

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6832 kcal/mol

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

Topological Properties
Globularity: 0.150638	Sterimol/B1: 2.36176	Sterimol/B2: 2.62385	Sterimol/B3: 3.99226
Sterimol/B4: 4.61406	Sterimol/L: 11.1113

Surface and Volume Properties
Accessible surface: 369.24	Positive charged surface: 174.381	Negative charged surface: 194.859	Volume: 164.125
Hydrophobic surface: 141.505	Hydrophilic surface: 227.735

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

MMs03098747
PUBCHEM-ZINC04202368