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MMsINC code: MMs01534738

Type: Neutral
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-9(14)11-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.6935 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.70807	SlogP: -0.5152	Reactive groups: 0

Topological Properties
Globularity: 0.0960791	Sterimol/B1: 2.43602	Sterimol/B2: 2.70507	Sterimol/B3: 3.8255
Sterimol/B4: 4.84962	Sterimol/L: 13.1391

Surface and Volume Properties
Accessible surface: 392.748	Positive charged surface: 212.994	Negative charged surface: 179.754	Volume: 173.25
Hydrophobic surface: 167.481	Hydrophilic surface: 225.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01534739
ENAMINE-ZINC04207136