MMsINC Database Search


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MMsINC code: MMs02697219

Type: Neutral
Formula: C₁₆H₁₆BrN₃

SMILES:

Brc1ccccc1Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C16H16BrN3/c1-2-11-20-15-10-6-5-9-14(15)19-16(20)18-13-8-4-3-7-12(13)17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6182 kcal/mol

Physical Properties
Molecular Weight: 330.229 g/mol	logS: -5.54002	SlogP: 5.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0427726	Sterimol/B1: 2.0717	Sterimol/B2: 2.45563	Sterimol/B3: 3.81713
Sterimol/B4: 9.68762	Sterimol/L: 13.8419

Surface and Volume Properties
Accessible surface: 530.932	Positive charged surface: 278.37	Negative charged surface: 252.561	Volume: 286
Hydrophobic surface: 486.891	Hydrophilic surface: 44.041

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

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Ions/Tautomers related molecules: no related molecules available.