MMsINC Database Search


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MMsINC code: MMs00836636

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C15H15BrN2O2/c1-10(2)20-13-5-3-4-11(8-13)15(19)18-14-7-6-12(16)9-17-14/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7123 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.20318	SlogP: 3.8836	Reactive groups: 0

Topological Properties
Globularity: 0.0201345	Sterimol/B1: 2.42398	Sterimol/B2: 2.83364	Sterimol/B3: 4.06247
Sterimol/B4: 6.12954	Sterimol/L: 18.3008

Surface and Volume Properties
Accessible surface: 553.906	Positive charged surface: 296.987	Negative charged surface: 256.919	Volume: 281.5
Hydrophobic surface: 450.447	Hydrophilic surface: 103.459

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.