MMsINC Database Search


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MMsINC code: MMs02113656

Type: Neutral
Formula: C₁₀H₉BrN₂O

SMILES:

BrC(C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C10H9BrN2O/c1-6(11)9-12-8-5-3-2-4-7(8)10(14)13-9/h2-6H,1H3,(H,12,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2637 kcal/mol

Physical Properties
Molecular Weight: 253.099 g/mol	logS: -3.61219	SlogP: 2.6633	Reactive groups: 0

Topological Properties
Globularity: 0.0587094	Sterimol/B1: 2.12309	Sterimol/B2: 3.63167	Sterimol/B3: 4.68204
Sterimol/B4: 5.24476	Sterimol/L: 12.0451

Surface and Volume Properties
Accessible surface: 402.943	Positive charged surface: 196.308	Negative charged surface: 206.634	Volume: 196.5
Hydrophobic surface: 228.78	Hydrophilic surface: 174.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.