MMsINC Database Search


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

MMsINC code: MMs02228713

Type: Neutral
Formula: C₇H₉ClN₂O₂

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)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1 kcal/mol

Physical Properties
Molecular Weight: 188.614 g/mol	logS: -0.83218	SlogP: 1.43367	Reactive groups: 0

Topological Properties
Globularity: 0.0977944	Sterimol/B1: 1.969	Sterimol/B2: 2.85685	Sterimol/B3: 3.71941
Sterimol/B4: 5.87075	Sterimol/L: 11.4806

Surface and Volume Properties
Accessible surface: 358.135	Positive charged surface: 236.682	Negative charged surface: 121.453	Volume: 163.75
Hydrophobic surface: 193.151	Hydrophilic surface: 164.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02228714
NCID-ZINC01567714