MMsINC Database Search


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

MMsINC code: MMs00647980

Type: Neutral
Formula: C₁₈H₁₇BrN₄

SMILES:

Brc1cc2c(ncnc2Nc2ccc(N3CCCC3)cc2)cc1

InChI:

InChI=1/C18H17BrN4/c19-13-3-8-17-16(11-13)18(21-12-20-17)22-14-4-6-15(7-5-14)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.48 kcal/mol

Physical Properties
Molecular Weight: 369.266 g/mol	logS: -5.63618	SlogP: 4.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0311936	Sterimol/B1: 3.30551	Sterimol/B2: 3.35667	Sterimol/B3: 4.12142
Sterimol/B4: 6.04619	Sterimol/L: 17.2694

Surface and Volume Properties
Accessible surface: 578.778	Positive charged surface: 335.319	Negative charged surface: 238.051	Volume: 315.875
Hydrophobic surface: 488.35	Hydrophilic surface: 90.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.