MMsINC Database Search


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

MMsINC code: MMs00049258

Type: Neutral
Formula: C₁₄H₁₂Cl₃N₃O₂

SMILES:

ClC(Cl)(Cl)C(NC(=O)c1ccccc1)N1C=NC(=CC1=O)C

InChI:

InChI=1/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4785 kcal/mol

Physical Properties
Molecular Weight: 360.628 g/mol	logS: -4.99201	SlogP: 3.3069	Reactive groups: 0

Topological Properties
Globularity: 0.136129	Sterimol/B1: 2.35047	Sterimol/B2: 4.10394	Sterimol/B3: 4.34617
Sterimol/B4: 8.17812	Sterimol/L: 14.7362

Surface and Volume Properties
Accessible surface: 545.337	Positive charged surface: 211.923	Negative charged surface: 333.414	Volume: 292.125
Hydrophobic surface: 319.038	Hydrophilic surface: 226.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.