MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IFLAB-ZINC02456183

MMsINC code: MMs01989485

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

OC(=O)c1nccc(NC)c1

InChI:

InChI=1/C7H8N2O2/c1-8-5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.04552	SlogP: 0.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0126445	Sterimol/B1: 2.37337	Sterimol/B2: 2.37662	Sterimol/B3: 3.16842
Sterimol/B4: 4.85493	Sterimol/L: 11.7247

Surface and Volume Properties
Accessible surface: 334.529	Positive charged surface: 242.179	Negative charged surface: 92.3504	Volume: 141.875
Hydrophobic surface: 192.18	Hydrophilic surface: 142.349

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

MMs01989486
IFLAB-ZINC02456183