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MMsINC code: MMs00431202

Type: Neutral
Formula: C₁₆H₁₅BrN₆O

SMILES:

Brc1ccc(NC(=O)NC(C)c2[nH]nc(n2)-c2ccncc2)cc1

InChI:

InChI=1/C16H15BrN6O/c1-10(19-16(24)20-13-4-2-12(17)3-5-13)14-21-15(23-22-14)11-6-8-18-9-7-11/h2-10H,1H3,(H2,19,20,24)(H,21,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7614 kcal/mol

Physical Properties
Molecular Weight: 387.241 g/mol	logS: -4.47153	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0413467	Sterimol/B1: 2.22097	Sterimol/B2: 2.43917	Sterimol/B3: 4.89076
Sterimol/B4: 7.52858	Sterimol/L: 20.0536

Surface and Volume Properties
Accessible surface: 610.953	Positive charged surface: 350.362	Negative charged surface: 260.591	Volume: 317.75
Hydrophobic surface: 455.814	Hydrophilic surface: 155.139

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.