MMsINC Database Search


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MMsINC code: MMs01282069

Type: Neutral
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C15H13BrN2O/c16-13-6-12(8-17-9-13)15(19)18-14-5-4-10-2-1-3-11(10)7-14/h4-9H,1-3H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8553 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -4.54814	SlogP: 3.58504	Reactive groups: 0

Topological Properties
Globularity: 0.0211979	Sterimol/B1: 2.12224	Sterimol/B2: 2.90772	Sterimol/B3: 3.52002
Sterimol/B4: 5.05057	Sterimol/L: 16.7618

Surface and Volume Properties
Accessible surface: 509.93	Positive charged surface: 285.319	Negative charged surface: 224.611	Volume: 262
Hydrophobic surface: 456.993	Hydrophilic surface: 52.937

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.