MMsINC Database Search


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MMsINC code: MMs01428004

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)CN(C(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C16H13BrN2O/c1-19(11-13-4-8-15(17)9-5-13)16(20)14-6-2-12(10-18)3-7-14/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8173 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.63424	SlogP: 3.85938	Reactive groups: 0

Topological Properties
Globularity: 0.0951926	Sterimol/B1: 2.33809	Sterimol/B2: 3.81544	Sterimol/B3: 4.13722
Sterimol/B4: 5.98848	Sterimol/L: 16.8153

Surface and Volume Properties
Accessible surface: 519.369	Positive charged surface: 250.443	Negative charged surface: 268.926	Volume: 281.625
Hydrophobic surface: 409.393	Hydrophilic surface: 109.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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.