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MMsINC code: MMs03317739

Type: Neutral
Formula: C₁₄H₈Br₂N₂O

SMILES:

Brc1cc(cc(Br)c1O)\C=C(\C#N)/c1ncccc1

InChI:

InChI=1/C14H8Br2N2O/c15-11-6-9(7-12(16)14(11)19)5-10(8-17)13-3-1-2-4-18-13/h1-7,19H/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1641 kcal/mol

Physical Properties
Molecular Weight: 380.039 g/mol	logS: -4.73273	SlogP: 4.37638	Reactive groups: 0

Topological Properties
Globularity: 0.0195582	Sterimol/B1: 2.89057	Sterimol/B2: 3.21227	Sterimol/B3: 4.15449
Sterimol/B4: 5.47512	Sterimol/L: 14.8122

Surface and Volume Properties
Accessible surface: 509.348	Positive charged surface: 199.891	Negative charged surface: 309.457	Volume: 272.25
Hydrophobic surface: 414.225	Hydrophilic surface: 95.123

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.