MMsINC Database Search


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MMsINC code: MMs01293249

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1ccc(cc1)\C=N\c1ccc(OCC)cc1

InChI:

InChI=1/C15H14BrNO/c1-2-18-15-9-7-14(8-10-15)17-11-12-3-5-13(16)6-4-12/h3-11H,2H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4387 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.7776	SlogP: 4.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0180796	Sterimol/B1: 2.64952	Sterimol/B2: 2.73218	Sterimol/B3: 3.24041
Sterimol/B4: 4.62791	Sterimol/L: 18.6142

Surface and Volume Properties
Accessible surface: 531.739	Positive charged surface: 276.362	Negative charged surface: 255.377	Volume: 266.5
Hydrophobic surface: 485.539	Hydrophilic surface: 46.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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.