MMsINC Database Search


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MMsINC code: MMs01981177

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1cc(NC(=O)\C(=C\c2ccccc2OC)\C#N)ccc1

InChI:

InChI=1/C17H13BrN2O2/c1-22-16-8-3-2-5-12(16)9-13(11-19)17(21)20-15-7-4-6-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5513 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.38842	SlogP: 4.00338	Reactive groups: 0

Topological Properties
Globularity: 0.0507222	Sterimol/B1: 2.49364	Sterimol/B2: 2.64749	Sterimol/B3: 5.34387
Sterimol/B4: 7.38075	Sterimol/L: 16.3015

Surface and Volume Properties
Accessible surface: 566.861	Positive charged surface: 285.233	Negative charged surface: 281.628	Volume: 301.5
Hydrophobic surface: 469.643	Hydrophilic surface: 97.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.