MMsINC Database Search


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MMsINC code: MMs01050903

Type: Neutral
Formula: C₁₆H₁₂BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)CN2Cc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H12BrFN2O2/c17-11-5-6-14(13(18)7-11)19-15(21)9-20-8-10-3-1-2-4-12(10)16(20)22/h1-7H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6696 kcal/mol

Physical Properties
Molecular Weight: 363.186 g/mol	logS: -4.92922	SlogP: 3.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0781081	Sterimol/B1: 3.02729	Sterimol/B2: 3.88796	Sterimol/B3: 4.94992
Sterimol/B4: 5.19448	Sterimol/L: 16.7558

Surface and Volume Properties
Accessible surface: 553.112	Positive charged surface: 264.398	Negative charged surface: 288.714	Volume: 287
Hydrophobic surface: 469.713	Hydrophilic surface: 83.399

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.