MMsINC Database Search


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MMsINC code: MMs03350845

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1cc(\N=C/c2nc3c(n2C)cccc3)ccc1

InChI:

InChI=1/C15H12BrN3/c1-19-14-8-3-2-7-13(14)18-15(19)10-17-12-6-4-5-11(16)9-12/h2-10H,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.383 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -4.54554	SlogP: 4.4456	Reactive groups: 0

Topological Properties
Globularity: 0.109225	Sterimol/B1: 2.59743	Sterimol/B2: 3.78758	Sterimol/B3: 4.29248
Sterimol/B4: 7.80453	Sterimol/L: 12.8259

Surface and Volume Properties
Accessible surface: 482.96	Positive charged surface: 263.097	Negative charged surface: 219.863	Volume: 265.75
Hydrophobic surface: 443.002	Hydrophilic surface: 39.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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.