MMsINC Database Search


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

MMsINC code: MMs02360687

Type: Neutral
Formula: C₁₉H₁₇BrClN₅O₂

SMILES:

BrCC(=O)Nc1cc(OCc2nc(nc(N)c2-c2ccc(Cl)cc2)N)ccc1

InChI:

InChI=1/C19H17BrClN5O2/c20-9-16(27)24-13-2-1-3-14(8-13)28-10-15-17(18(22)26-19(23)25-15)11-4-6-12(21)7-5-11/h1-8H,9-10H2,(H,24,27)(H4,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3704 kcal/mol

Physical Properties
Molecular Weight: 462.735 g/mol	logS: -7.06999	SlogP: 4.1402	Reactive groups: 1

Topological Properties
Globularity: 0.103805	Sterimol/B1: 2.52282	Sterimol/B2: 5.68656	Sterimol/B3: 6.31801
Sterimol/B4: 7.81937	Sterimol/L: 17.7819

Surface and Volume Properties
Accessible surface: 681.559	Positive charged surface: 359.11	Negative charged surface: 320.868	Volume: 373.5
Hydrophobic surface: 371.974	Hydrophilic surface: 309.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.