MMsINC Database Search


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

MMsINC code: MMs02758275

Type: Neutral
Formula: C₁₃H₁₂BrN₅

SMILES:

Brc1cc(CNc2ncnc3[nH]cnc23)c(cc1)C

InChI:

InChI=1/C13H12BrN5/c1-8-2-3-10(14)4-9(8)5-15-12-11-13(17-6-16-11)19-7-18-12/h2-4,6-7H,5H2,1H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5977 kcal/mol

Physical Properties
Molecular Weight: 318.178 g/mol	logS: -4.91187	SlogP: 3.30232	Reactive groups: 0

Topological Properties
Globularity: 0.151615	Sterimol/B1: 2.28048	Sterimol/B2: 3.87493	Sterimol/B3: 5.18973
Sterimol/B4: 7.38141	Sterimol/L: 14.1484

Surface and Volume Properties
Accessible surface: 510.391	Positive charged surface: 307.24	Negative charged surface: 203.152	Volume: 257.875
Hydrophobic surface: 378.628	Hydrophilic surface: 131.763

Pharmacophoric Properties
Hydrogen bond donors: 4	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.