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MMsINC code: MMs02343455

Type: Neutral
Formula: C₈H₉N₂O₃+

SMILES:

OC(=O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H8N2O3/c9-8(13)6-2-1-3-10(4-6)5-7(11)12/h1-4H,5H2,(H2-,9,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1618 kcal/mol

Physical Properties
Molecular Weight: 181.171 g/mol	logS: -0.24432	SlogP: -0.576	Reactive groups: 0

Topological Properties
Globularity: 0.0695991	Sterimol/B1: 2.53509	Sterimol/B2: 2.98063	Sterimol/B3: 3.23827
Sterimol/B4: 6.16107	Sterimol/L: 11.7726

Surface and Volume Properties
Accessible surface: 356.368	Positive charged surface: 234.118	Negative charged surface: 122.249	Volume: 161.625
Hydrophobic surface: 131.534	Hydrophilic surface: 224.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs02343456
NCID-ZINC01718074