MMsINC Database Search


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MMsINC code: MMs02918654

Type: Neutral
Formula: C₁₂H₁₁BrFN₃O

SMILES:

Brc1cnn(C)c1C(=O)Nc1cc(F)c(cc1)C

InChI:

InChI=1/C12H11BrFN3O/c1-7-3-4-8(5-10(7)14)16-12(18)11-9(13)6-15-17(11)2/h3-6H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.05 kcal/mol

Physical Properties
Molecular Weight: 312.142 g/mol	logS: -3.38368	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.0290404	Sterimol/B1: 2.8319	Sterimol/B2: 2.85669	Sterimol/B3: 4.24847
Sterimol/B4: 5.30725	Sterimol/L: 14.4808

Surface and Volume Properties
Accessible surface: 477.082	Positive charged surface: 253.59	Negative charged surface: 223.492	Volume: 239.75
Hydrophobic surface: 432.122	Hydrophilic surface: 44.96

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.