MMsINC Database Search


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

MMsINC code: MMs02210076

Type: Neutral
Formula: C₁₈H₁₃BrN₆

SMILES:

Br\C(=C/c1ccccc1)\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H13BrN6/c19-13(10-12-6-2-1-3-7-12)11-20-24-18-22-17-16(23-25-18)14-8-4-5-9-15(14)21-17/h1-11H,(H2,21,22,24,25)/b13-10-,20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.117 kcal/mol

Physical Properties
Molecular Weight: 393.248 g/mol	logS: -7.03911	SlogP: 4.4487	Reactive groups: 0

Topological Properties
Globularity: 0.025836	Sterimol/B1: 2.69091	Sterimol/B2: 3.71321	Sterimol/B3: 3.83381
Sterimol/B4: 6.70124	Sterimol/L: 19.2361

Surface and Volume Properties
Accessible surface: 604.802	Positive charged surface: 308.446	Negative charged surface: 290.403	Volume: 324.25
Hydrophobic surface: 473.936	Hydrophilic surface: 130.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.