MMsINC Database Search


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MMsINC code: MMs02472854

Type: Neutral
Formula: C₁₃H₁₀BrNO

SMILES:

Brc1cc(\C=C/c2ccncc2)c(O)cc1

InChI:

InChI=1/C13H10BrNO/c14-12-3-4-13(16)11(9-12)2-1-10-5-7-15-8-6-10/h1-9,16H/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1977 kcal/mol

Physical Properties
Molecular Weight: 276.133 g/mol	logS: -3.41591	SlogP: 3.7201	Reactive groups: 0

Topological Properties
Globularity: 0.183987	Sterimol/B1: 3.60713	Sterimol/B2: 3.71554	Sterimol/B3: 4.03527
Sterimol/B4: 6.0235	Sterimol/L: 11.4968

Surface and Volume Properties
Accessible surface: 421.012	Positive charged surface: 227.069	Negative charged surface: 193.942	Volume: 225.125
Hydrophobic surface: 363.733	Hydrophilic surface: 57.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.