MMsINC Database Search


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MMsINC code: MMs02226460

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

OC(=O)CNc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H8N2O4/c11-8(12)5-9-6-2-1-3-7(4-6)10(13)14/h1-4,9H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2752 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -1.96741	SlogP: 1.0913	Reactive groups: 0

Topological Properties
Globularity: 0.00866029	Sterimol/B1: 2.37452	Sterimol/B2: 2.37558	Sterimol/B3: 2.55391
Sterimol/B4: 6.15506	Sterimol/L: 13.4851

Surface and Volume Properties
Accessible surface: 379.918	Positive charged surface: 181.734	Negative charged surface: 198.184	Volume: 164.875
Hydrophobic surface: 173.192	Hydrophilic surface: 206.726

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02226461
NCID-ZINC01564844