MMsINC Database Search


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MMsINC code: MMs02339199

Type: Neutral
Formula: C₁₅H₁₂BrNO

SMILES:

Brc1cc(ccc1OC)-c1cc2n(c1)C=CC=C2

InChI:

InChI=1/C15H12BrNO/c1-18-15-6-5-11(9-14(15)16)12-8-13-4-2-3-7-17(13)10-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4216 kcal/mol

Physical Properties
Molecular Weight: 302.171 g/mol	logS: -4.34297	SlogP: 4.4237	Reactive groups: 0

Topological Properties
Globularity: 0.00361789	Sterimol/B1: 2.37344	Sterimol/B2: 2.37568	Sterimol/B3: 3.44025
Sterimol/B4: 6.1284	Sterimol/L: 15.9375

Surface and Volume Properties
Accessible surface: 496.951	Positive charged surface: 238.826	Negative charged surface: 258.125	Volume: 256
Hydrophobic surface: 477.123	Hydrophilic surface: 19.828

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.