MMsINC Database Search


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MMsINC code: MMs01368116

Type: Neutral
Formula: C₁₂H₁₅BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C12H15BrN2O3/c1-8(2)4-15-11(16)7-18-12(17)9-3-10(13)6-14-5-9/h3,5-6,8H,4,7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7637 kcal/mol

Physical Properties
Molecular Weight: 315.167 g/mol	logS: -2.50218	SlogP: 1.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0201999	Sterimol/B1: 2.42828	Sterimol/B2: 2.6665	Sterimol/B3: 3.58511
Sterimol/B4: 4.77331	Sterimol/L: 18.3323

Surface and Volume Properties
Accessible surface: 531.865	Positive charged surface: 318.319	Negative charged surface: 213.546	Volume: 260.75
Hydrophobic surface: 388.462	Hydrophilic surface: 143.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.