MMsINC Database Search


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MMsINC code: MMs00304959

Type: Neutral
Formula: C₁₇H₁₂BrNO

SMILES:

Brc1cc(\C=C\c2nc3c(cc2)cccc3)c(O)cc1

InChI:

InChI=1/C17H12BrNO/c18-14-7-10-17(20)13(11-14)6-9-15-8-5-12-3-1-2-4-16(12)19-15/h1-11,20H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9861 kcal/mol

Physical Properties
Molecular Weight: 326.193 g/mol	logS: -5.10206	SlogP: 4.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0013132	Sterimol/B1: 2.16693	Sterimol/B2: 2.20401	Sterimol/B3: 3.73271
Sterimol/B4: 5.5535	Sterimol/L: 16.2609

Surface and Volume Properties
Accessible surface: 533.101	Positive charged surface: 228.984	Negative charged surface: 298.581	Volume: 275.875
Hydrophobic surface: 470.288	Hydrophilic surface: 62.813

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.