MMsINC Database Search


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MMsINC code: MMs02697123

Type: Neutral
Formula: C₁₇H₁₈BrN₃

SMILES:

Brc1ccccc1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C17H18BrN3/c1-3-12(2)21-16-11-7-6-10-15(16)20-17(21)19-14-9-5-4-8-13(14)18/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)=74.1992 kcal/mol

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

Topological Properties
Globularity: 0.0716022	Sterimol/B1: 2.10089	Sterimol/B2: 2.53945	Sterimol/B3: 4.68335
Sterimol/B4: 9.86272	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 535.041	Positive charged surface: 274.932	Negative charged surface: 260.108	Volume: 301.5
Hydrophobic surface: 477.923	Hydrophilic surface: 57.118

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.