MMsINC Database Search


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

MMsINC code: MMs00480522

Type: Neutral
Formula: C₁₃H₁₄BrN₅

SMILES:

Brc1nc(N2CCCC2c2cccnc2)c(nc1)N

InChI:

InChI=1/C13H14BrN5/c14-11-8-17-12(15)13(18-11)19-6-2-4-10(19)9-3-1-5-16-7-9/h1,3,5,7-8,10H,2,4,6H2,(H2,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.048 kcal/mol

Physical Properties
Molecular Weight: 320.194 g/mol	logS: -1.6032	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.338844	Sterimol/B1: 2.4306	Sterimol/B2: 3.99466	Sterimol/B3: 5.18715
Sterimol/B4: 7.19452	Sterimol/L: 12.343

Surface and Volume Properties
Accessible surface: 495.55	Positive charged surface: 309.456	Negative charged surface: 186.094	Volume: 263.75
Hydrophobic surface: 395.24	Hydrophilic surface: 100.31

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.