MMsINC Database Search


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MMsINC code: MMs00625802

Type: Neutral
Formula: C₁₃H₁₃BrFN₃O

SMILES:

Brc1cn(nc1C(=O)Nc1cc(ccc1F)C)CC

InChI:

InChI=1/C13H13BrFN3O/c1-3-18-7-9(14)12(17-18)13(19)16-11-6-8(2)4-5-10(11)15/h4-7H,3H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2882 kcal/mol

Physical Properties
Molecular Weight: 326.169 g/mol	logS: -4.02434	SlogP: 3.63172	Reactive groups: 0

Topological Properties
Globularity: 0.0411847	Sterimol/B1: 2.32745	Sterimol/B2: 3.16731	Sterimol/B3: 4.16773
Sterimol/B4: 7.17342	Sterimol/L: 14.4157

Surface and Volume Properties
Accessible surface: 517.178	Positive charged surface: 274.984	Negative charged surface: 242.195	Volume: 261.625
Hydrophobic surface: 431.206	Hydrophilic surface: 85.972

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.