MMsINC Database Search


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

MMsINC code: MMs00203102

Type: Neutral
Formula: C₉H₉ClN₂O₃

SMILES:

ClCC(=O)NNC(=O)c1ccccc1O

InChI:

InChI=1/C9H9ClN2O3/c10-5-8(14)11-12-9(15)6-3-1-2-4-7(6)13/h1-4,13H,5H2,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7164 kcal/mol

Physical Properties
Molecular Weight: 228.635 g/mol	logS: -2.21883	SlogP: 0.392	Reactive groups: 1

Topological Properties
Globularity: 0.0084375	Sterimol/B1: 2.30426	Sterimol/B2: 2.44308	Sterimol/B3: 2.55049
Sterimol/B4: 5.86185	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 419.83	Positive charged surface: 209.567	Negative charged surface: 210.263	Volume: 192.75
Hydrophobic surface: 211.185	Hydrophilic surface: 208.645

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: no related molecules available.