MMsINC Database Search


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MMsINC code: MMs02145286

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)-c1oc(nc1)-c1ccccc1C

InChI:

InChI=1/C16H12BrNO/c1-11-4-2-3-5-14(11)16-18-10-15(19-16)12-6-8-13(17)9-7-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0443 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -6.84456	SlogP: 5.07952	Reactive groups: 0

Topological Properties
Globularity: 0.0396091	Sterimol/B1: 2.10488	Sterimol/B2: 2.18421	Sterimol/B3: 3.82908
Sterimol/B4: 5.97507	Sterimol/L: 16.7263

Surface and Volume Properties
Accessible surface: 505.588	Positive charged surface: 242.017	Negative charged surface: 263.571	Volume: 266.875
Hydrophobic surface: 484.597	Hydrophilic surface: 20.991

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.