MMsINC Database Search


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MMsINC code: MMs00614157

Type: Neutral
Formula: C₁₇H₁₆BrN₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5491 kcal/mol

Physical Properties
Molecular Weight: 342.24 g/mol	logS: -6.67261	SlogP: 4.8796	Reactive groups: 0

Topological Properties
Globularity: 0.0440059	Sterimol/B1: 2.4961	Sterimol/B2: 2.53093	Sterimol/B3: 4.14005
Sterimol/B4: 9.82024	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 559.903	Positive charged surface: 276.576	Negative charged surface: 271.779	Volume: 298.375
Hydrophobic surface: 481.56	Hydrophilic surface: 78.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.