MMsINC Database Search


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

MMsINC code: MMs03903375

Type: Neutral
Formula: C₁₅H₁₃BrN₆

SMILES:

Brc1cc(ccc1)C1n2nnnc2NC(C1)c1cccnc1

InChI:

InChI=1/C15H13BrN6/c16-12-5-1-3-10(7-12)14-8-13(11-4-2-6-17-9-11)18-15-19-20-21-22(14)15/h1-7,9,13-14H,8H2,(H,18,19,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4552 kcal/mol

Physical Properties
Molecular Weight: 357.215 g/mol	logS: -3.34633	SlogP: 3.1679	Reactive groups: 0

Topological Properties
Globularity: 0.160134	Sterimol/B1: 2.19205	Sterimol/B2: 3.01062	Sterimol/B3: 6.28101
Sterimol/B4: 7.12382	Sterimol/L: 14.1541

Surface and Volume Properties
Accessible surface: 531.175	Positive charged surface: 250.506	Negative charged surface: 247.036	Volume: 290.125
Hydrophobic surface: 439.494	Hydrophilic surface: 91.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.