MMsINC Database Search


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MMsINC code: MMs02497230

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

BrCCCN1C(=O)c2c3c(cccc3c(N)cc2)C1=O

InChI:

InChI=1/C15H13BrN2O2/c16-7-2-8-18-14(19)10-4-1-3-9-12(17)6-5-11(13(9)10)15(18)20/h1,3-6H,2,7-8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5348 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.82879	SlogP: 2.803	Reactive groups: 1

Topological Properties
Globularity: 0.0382644	Sterimol/B1: 2.44774	Sterimol/B2: 2.91157	Sterimol/B3: 4.18433
Sterimol/B4: 7.33749	Sterimol/L: 14.9927

Surface and Volume Properties
Accessible surface: 496.878	Positive charged surface: 248.848	Negative charged surface: 236.959	Volume: 266.875
Hydrophobic surface: 289.265	Hydrophilic surface: 207.613

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.