MMsINC Database Search


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MMsINC code: MMs02874646

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1cc(ccc1)-c1cc(ccc1)CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-14-6-2-5-13(8-14)12-4-1-3-11(7-12)9-18-16-10-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6306 kcal/mol

Physical Properties
Molecular Weight: 304.143 g/mol	logS: -4.90878	SlogP: 4.1499	Reactive groups: 1

Topological Properties
Globularity: 0.0449568	Sterimol/B1: 2.54314	Sterimol/B2: 3.04552	Sterimol/B3: 3.71785
Sterimol/B4: 8.63642	Sterimol/L: 14.5503

Surface and Volume Properties
Accessible surface: 504.35	Positive charged surface: 208.246	Negative charged surface: 285.032	Volume: 249.375
Hydrophobic surface: 377.667	Hydrophilic surface: 126.683

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.