MMsINC Database Search


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

MMsINC code: MMs01225820

Type: Neutral
Formula: C₁₀H₉ClN₂O

SMILES:

Clc1ccccc1N1NC(=CC1=O)C

InChI:

InChI=1/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3321 kcal/mol

Physical Properties
Molecular Weight: 208.648 g/mol	logS: -2.64013	SlogP: 2.095	Reactive groups: 0

Topological Properties
Globularity: 0.0629412	Sterimol/B1: 2.57146	Sterimol/B2: 3.61893	Sterimol/B3: 3.79896
Sterimol/B4: 4.57803	Sterimol/L: 12.4984

Surface and Volume Properties
Accessible surface: 393.524	Positive charged surface: 189.863	Negative charged surface: 203.661	Volume: 188.875
Hydrophobic surface: 336.303	Hydrophilic surface: 57.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.