MMsINC Database Search


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MMsINC code: MMs00119797

Type: Neutral
Formula: C₁₅H₁₂BrNO

SMILES:

Brc1cc2c3c(n(c2cc1)CC1OC1)cccc3

InChI:

InChI=1/C15H12BrNO/c16-10-5-6-15-13(7-10)12-3-1-2-4-14(12)17(15)8-11-9-18-11/h1-7,11H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3196 kcal/mol

Physical Properties
Molecular Weight: 302.171 g/mol	logS: -4.79734	SlogP: 4.2222	Reactive groups: 1

Topological Properties
Globularity: 0.0604681	Sterimol/B1: 2.72203	Sterimol/B2: 2.77812	Sterimol/B3: 2.92853
Sterimol/B4: 9.30351	Sterimol/L: 12.499

Surface and Volume Properties
Accessible surface: 480.062	Positive charged surface: 197.213	Negative charged surface: 271.992	Volume: 255.25
Hydrophobic surface: 459.892	Hydrophilic surface: 20.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.