MMsINC Database Search


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MMsINC code: MMs00875862

Type: Neutral
Formula: C₁₈H₁₈BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18BrN3/c1-3-12(2)20-18-15-6-4-5-7-16(15)21-17(22-18)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4363 kcal/mol

Physical Properties
Molecular Weight: 356.267 g/mol	logS: -6.87438	SlogP: 5.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0877492	Sterimol/B1: 2.06562	Sterimol/B2: 2.91476	Sterimol/B3: 5.53733
Sterimol/B4: 9.26487	Sterimol/L: 14.842

Surface and Volume Properties
Accessible surface: 582.282	Positive charged surface: 295.58	Negative charged surface: 275.283	Volume: 317.375
Hydrophobic surface: 509.099	Hydrophilic surface: 73.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.