MMsINC Database Search


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MMsINC code: MMs00352033

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)=88.1422 kcal/mol

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

Topological Properties
Globularity: 0.30778	Sterimol/B1: 2.2008	Sterimol/B2: 3.65769	Sterimol/B3: 3.93172
Sterimol/B4: 9.22316	Sterimol/L: 12.6271

Surface and Volume Properties
Accessible surface: 524.684	Positive charged surface: 239.021	Negative charged surface: 285.663	Volume: 298.5
Hydrophobic surface: 354.251	Hydrophilic surface: 170.433

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.