MMsINC Database Search


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MMsINC code: MMs00352032

Type: Neutral
Formula: C₁₇H₁₃BrN₃O₂+

SMILES:

Brc1ccc(cc1)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C17H12BrN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,13-15H/p+1/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.559 kcal/mol

Physical Properties
Molecular Weight: 371.214 g/mol	logS: -3.63325	SlogP: 1.95318	Reactive groups: 0

Topological Properties
Globularity: 0.217805	Sterimol/B1: 2.52522	Sterimol/B2: 3.95301	Sterimol/B3: 4.07657
Sterimol/B4: 7.67839	Sterimol/L: 12.9867

Surface and Volume Properties
Accessible surface: 493.862	Positive charged surface: 234.146	Negative charged surface: 259.716	Volume: 290.25
Hydrophobic surface: 336.505	Hydrophilic surface: 157.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.