MMsINC Database Search


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MMsINC code: MMs00850486

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H13BrN2O2/c1-8(2)15-13(17)11-7-12(18-16-11)9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9684 kcal/mol

Physical Properties
Molecular Weight: 309.163 g/mol	logS: -4.47027	SlogP: 3.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0248266	Sterimol/B1: 2.44587	Sterimol/B2: 2.90472	Sterimol/B3: 4.02557
Sterimol/B4: 4.54324	Sterimol/L: 17.6768

Surface and Volume Properties
Accessible surface: 514.514	Positive charged surface: 243.939	Negative charged surface: 270.574	Volume: 254
Hydrophobic surface: 395.856	Hydrophilic surface: 118.658

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.