MMsINC Database Search


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MMsINC code: MMs00587856

Type: Neutral
Formula: C₁₇H₁₆BrN₃

SMILES:

Brc1cc2c(ncnc2N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C17H16BrN3/c1-2-21(11-13-6-4-3-5-7-13)17-15-10-14(18)8-9-16(15)19-12-20-17/h3-10,12H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5867 kcal/mol

Physical Properties
Molecular Weight: 342.24 g/mol	logS: -5.55859	SlogP: 4.6852	Reactive groups: 0

Topological Properties
Globularity: 0.147048	Sterimol/B1: 2.27016	Sterimol/B2: 3.60416	Sterimol/B3: 5.79147
Sterimol/B4: 7.2948	Sterimol/L: 14.3149

Surface and Volume Properties
Accessible surface: 535.543	Positive charged surface: 289.292	Negative charged surface: 243.587	Volume: 299.625
Hydrophobic surface: 451.393	Hydrophilic surface: 84.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.