MMsINC Database Search


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

MMsINC code: MMs00862614

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)cc2nc(oc12)-c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H11Cl2N3O2/c20-13-8-15(21)17-16(9-13)24-19(26-17)11-3-5-14(6-4-11)23-18(25)12-2-1-7-22-10-12/h1-10H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3533 kcal/mol

Physical Properties
Molecular Weight: 384.222 g/mol	logS: -6.88098	SlogP: 5.4489	Reactive groups: 0

Topological Properties
Globularity: 0.00651565	Sterimol/B1: 2.27399	Sterimol/B2: 2.96013	Sterimol/B3: 3.07754
Sterimol/B4: 5.91756	Sterimol/L: 20.9265

Surface and Volume Properties
Accessible surface: 612.826	Positive charged surface: 296.73	Negative charged surface: 316.097	Volume: 324.75
Hydrophobic surface: 524.799	Hydrophilic surface: 88.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.