MMsINC Database Search


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MMsINC code: MMs01742649

Type: Neutral
Formula: C₁₅H₁₃BrN₃+

SMILES:

Brc1cc(\N=C\c2[nH+]c3c(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/p+1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6791 kcal/mol

Physical Properties
Molecular Weight: 315.194 g/mol	logS: -4.52115	SlogP: 3.8647	Reactive groups: 0

Topological Properties
Globularity: 0.0626794	Sterimol/B1: 2.07047	Sterimol/B2: 3.55036	Sterimol/B3: 5.0586
Sterimol/B4: 6.86486	Sterimol/L: 15.9295

Surface and Volume Properties
Accessible surface: 525.488	Positive charged surface: 287.338	Negative charged surface: 238.149	Volume: 272.375
Hydrophobic surface: 444.554	Hydrophilic surface: 80.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01742650
IBS-ZINC00506961