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MMsINC code: MMs00834208

Type: Ionized
Formula: C₁₃H₁₃BrN₃O₂-

SMILES:

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

InChI:

InChI=1/C13H14BrN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9024 kcal/mol

Physical Properties
Molecular Weight: 323.17 g/mol	logS: -4.31957	SlogP: 1.5787	Reactive groups: 0

Topological Properties
Globularity: 0.12129	Sterimol/B1: 3.3948	Sterimol/B2: 4.58594	Sterimol/B3: 4.94633
Sterimol/B4: 5.52094	Sterimol/L: 13.137

Surface and Volume Properties
Accessible surface: 495.956	Positive charged surface: 240.169	Negative charged surface: 252.251	Volume: 260.75
Hydrophobic surface: 323.293	Hydrophilic surface: 172.663

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:

MMs00834207
CHEMDIV-ZINC00132690