MMsINC Database Search


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MMsINC code: MMs03924586

Type: Neutral
Formula: C₁₃H₆BrN₃O₂

SMILES:

Brc1cc2c(Oc3nc(N)c(cc3C2=O)C#N)cc1

InChI:

InChI=1/C13H6BrN3O2/c14-7-1-2-10-8(4-7)11(18)9-3-6(5-15)12(16)17-13(9)19-10/h1-4H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0058 kcal/mol

Physical Properties
Molecular Weight: 316.114 g/mol	logS: -4.53322	SlogP: 2.63468	Reactive groups: 0

Topological Properties
Globularity: 0.00436251	Sterimol/B1: 2.46996	Sterimol/B2: 2.47626	Sterimol/B3: 3.15551
Sterimol/B4: 5.35652	Sterimol/L: 15.3314

Surface and Volume Properties
Accessible surface: 466.887	Positive charged surface: 203.811	Negative charged surface: 263.075	Volume: 237.125
Hydrophobic surface: 258.231	Hydrophilic surface: 208.656

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.