MMsINC Database Search


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MMsINC code: MMs00256530

Type: Neutral
Formula: C₁₃H₁₈BrN₄+

SMILES:

Brc1cc2c(ncnc2NCCC[NH+](C)C)cc1

InChI:

InChI=1/C13H17BrN4/c1-18(2)7-3-6-15-13-11-8-10(14)4-5-12(11)16-9-17-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.101 kcal/mol

Physical Properties
Molecular Weight: 310.219 g/mol	logS: -3.4078	SlogP: 1.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0264465	Sterimol/B1: 2.40208	Sterimol/B2: 3.8019	Sterimol/B3: 4.71852
Sterimol/B4: 6.59708	Sterimol/L: 15.8754

Surface and Volume Properties
Accessible surface: 530.285	Positive charged surface: 362.7	Negative charged surface: 162.049	Volume: 273.5
Hydrophobic surface: 392.111	Hydrophilic surface: 138.174

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

MMs00256531
ASINEX-ZINC01766172