MMsINC Database Search


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MMsINC code: MMs02697071

Type: Neutral
Formula: C₁₇H₁₈BrN₃

SMILES:

Brc1ccc(Nc2nc3c(n2C(CC)C)cccc3)cc1

InChI:

InChI=1/C17H18BrN3/c1-3-12(2)21-16-7-5-4-6-15(16)20-17(21)19-14-10-8-13(18)9-11-14/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1333 kcal/mol

Physical Properties
Molecular Weight: 344.256 g/mol	logS: -5.86723	SlogP: 5.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0797102	Sterimol/B1: 2.14395	Sterimol/B2: 2.59857	Sterimol/B3: 4.60832
Sterimol/B4: 9.93796	Sterimol/L: 15.2449

Surface and Volume Properties
Accessible surface: 560.254	Positive charged surface: 277.894	Negative charged surface: 282.359	Volume: 304.75
Hydrophobic surface: 497.921	Hydrophilic surface: 62.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.