MMsINC Database Search


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MMsINC code: MMs02517291

Type: Neutral
Formula: C₁₉H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)\C=C/C=1c2cc(ccc2OC(=O)C=1C#N)C

InChI:

InChI=1/C19H12BrNO2/c1-12-5-8-18-16(9-12)15(17(11-21)19(22)23-18)7-6-13-3-2-4-14(20)10-13/h2-10H,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.037 kcal/mol

Physical Properties
Molecular Weight: 366.214 g/mol	logS: -7.63248	SlogP: 4.6671	Reactive groups: 0

Topological Properties
Globularity: 0.47666	Sterimol/B1: 3.33008	Sterimol/B2: 3.95828	Sterimol/B3: 5.34275
Sterimol/B4: 7.84452	Sterimol/L: 12.6511

Surface and Volume Properties
Accessible surface: 530.959	Positive charged surface: 230.473	Negative charged surface: 300.486	Volume: 307.75
Hydrophobic surface: 407.458	Hydrophilic surface: 123.501

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.