MMsINC Database Search


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MMsINC code: MMs00839683

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1c2c(nccc2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C16H12BrNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3121 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -4.88209	SlogP: 4.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0656376	Sterimol/B1: 3.61698	Sterimol/B2: 3.6211	Sterimol/B3: 4.32943
Sterimol/B4: 5.67448	Sterimol/L: 15.1696

Surface and Volume Properties
Accessible surface: 509.28	Positive charged surface: 250.795	Negative charged surface: 253.36	Volume: 266.125
Hydrophobic surface: 482.305	Hydrophilic surface: 26.975

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.