MMsINC Database Search


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MMsINC code: MMs03964781

Type: Neutral
Formula: C₁₅H₁₂Br₂N₂O

SMILES:

Brc1cc(Br)cnc1\N=C\c1cccc(CC=C)c1O

InChI:

InChI=1/C15H12Br2N2O/c1-2-4-10-5-3-6-11(14(10)20)8-18-15-13(17)7-12(16)9-19-15/h2-3,5-9,20H,1,4H2/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7279 kcal/mol

Physical Properties
Molecular Weight: 396.082 g/mol	logS: -5.33973	SlogP: 4.79127	Reactive groups: 0

Topological Properties
Globularity: 0.0307421	Sterimol/B1: 2.41428	Sterimol/B2: 3.30633	Sterimol/B3: 3.78776
Sterimol/B4: 6.93406	Sterimol/L: 17.0163

Surface and Volume Properties
Accessible surface: 550.799	Positive charged surface: 261.136	Negative charged surface: 289.662	Volume: 297.75
Hydrophobic surface: 454.698	Hydrophilic surface: 96.101

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.