MMsINC Database Search


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

MMsINC code: MMs02228714

Type: Ionized
Formula: C₇H₈ClN₂O₂-

SMILES:

ClC(Cc1n(cnc1)C)C(=O)[O-]

InChI:

InChI=1/C7H9ClN2O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7248 kcal/mol

Physical Properties
Molecular Weight: 187.606 g/mol	logS: -1.09263	SlogP: 0.09897	Reactive groups: 0

Topological Properties
Globularity: 0.11852	Sterimol/B1: 1.969	Sterimol/B2: 3.0179	Sterimol/B3: 3.98323
Sterimol/B4: 5.80178	Sterimol/L: 11.1641

Surface and Volume Properties
Accessible surface: 354.613	Positive charged surface: 209.002	Negative charged surface: 145.61	Volume: 161.25
Hydrophobic surface: 191.47	Hydrophilic surface: 163.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02228713
NCID-ZINC01567714