MMsINC Database Search


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MMsINC code: MMs02082239

Type: Neutral
Formula: C₁₃H₁₃BrN₆

SMILES:

Brc1ccc(Nc2ncnc3n(nnc23)CC)cc1C

InChI:

InChI=1/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5977 kcal/mol

Physical Properties
Molecular Weight: 333.193 g/mol	logS: -4.22768	SlogP: 3.32212	Reactive groups: 0

Topological Properties
Globularity: 0.0358725	Sterimol/B1: 2.28292	Sterimol/B2: 3.13737	Sterimol/B3: 4.01629
Sterimol/B4: 4.8159	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 529.331	Positive charged surface: 294.465	Negative charged surface: 234.867	Volume: 271.375
Hydrophobic surface: 379.449	Hydrophilic surface: 149.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.