MMsINC Database Search


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MMsINC code: MMs03435152

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC=C

InChI:

InChI=1/C19H15BrN2O/c1-2-10-21-19(23)16-12-18(13-6-5-7-14(20)11-13)22-17-9-4-3-8-15(16)17/h2-9,11-12H,1,10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8819 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -6.10135	SlogP: 4.5801	Reactive groups: 0

Topological Properties
Globularity: 0.0140949	Sterimol/B1: 2.31425	Sterimol/B2: 3.17806	Sterimol/B3: 5.026
Sterimol/B4: 9.61553	Sterimol/L: 14.61

Surface and Volume Properties
Accessible surface: 586.133	Positive charged surface: 268.848	Negative charged surface: 307.518	Volume: 321.5
Hydrophobic surface: 470.288	Hydrophilic surface: 115.845

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.