MMsINC Database Search


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MMsINC code: MMs02291213

Type: Neutral
Formula: C₁₄H₁₂BrNO

SMILES:

BrCC(=O)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12BrNO/c15-11-14(17)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3574 kcal/mol

Physical Properties
Molecular Weight: 290.16 g/mol	logS: -4.39837	SlogP: 3.7462	Reactive groups: 1

Topological Properties
Globularity: 0.225849	Sterimol/B1: 2.14887	Sterimol/B2: 3.44936	Sterimol/B3: 3.86572
Sterimol/B4: 8.58543	Sterimol/L: 11.9555

Surface and Volume Properties
Accessible surface: 466.232	Positive charged surface: 211.932	Negative charged surface: 254.3	Volume: 246.5
Hydrophobic surface: 349.124	Hydrophilic surface: 117.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.