MMsINC Database Search


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MMsINC code: MMs01760458

Type: Neutral
Formula: C₁₆H₁₀Br₂N₂O

SMILES:

Brc1cc(Br)cc(\C=N\c2cc3c(nccc3)cc2)c1O

InChI:

InChI=1/C16H10Br2N2O/c17-12-6-11(16(21)14(18)8-12)9-20-13-3-4-15-10(7-13)2-1-5-19-15/h1-9,21H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7601 kcal/mol

Physical Properties
Molecular Weight: 406.077 g/mol	logS: -5.71699	SlogP: 5.216	Reactive groups: 0

Topological Properties
Globularity: 0.024628	Sterimol/B1: 2.91426	Sterimol/B2: 3.81339	Sterimol/B3: 4.10292
Sterimol/B4: 5.21508	Sterimol/L: 16.8046

Surface and Volume Properties
Accessible surface: 560.363	Positive charged surface: 237.645	Negative charged surface: 317.182	Volume: 298.5
Hydrophobic surface: 496.156	Hydrophilic surface: 64.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.