MMsINC Database Search


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MMsINC code: MMs00081571

Type: Ionized
Formula: C₁₂H₁₁BrN₃O₂-

SMILES:

Brc1cc2c(ncnc2NC(CC)C(=O)[O-])cc1

InChI:

InChI=1/C12H12BrN3O2/c1-2-9(12(17)18)16-11-8-5-7(13)3-4-10(8)14-6-15-11/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.554 kcal/mol

Physical Properties
Molecular Weight: 309.143 g/mol	logS: -4.1178	SlogP: 1.3327	Reactive groups: 0

Topological Properties
Globularity: 0.125457	Sterimol/B1: 2.4298	Sterimol/B2: 3.78289	Sterimol/B3: 4.76593
Sterimol/B4: 6.63872	Sterimol/L: 12.6765

Surface and Volume Properties
Accessible surface: 473.871	Positive charged surface: 225.014	Negative charged surface: 245.027	Volume: 244.875
Hydrophobic surface: 309.003	Hydrophilic surface: 164.868

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

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:

Parent related molecule:

MMs00081570
ASINEX-ZINC00140147