MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02484731

Type: Neutral
Formula: C₉H₁₂BrN₃O₄

SMILES:

BrC1C(O)C(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H12BrN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4904 kcal/mol

Physical Properties
Molecular Weight: 306.116 g/mol	logS: -1.36848	SlogP: -0.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0958264	Sterimol/B1: 3.2121	Sterimol/B2: 3.32736	Sterimol/B3: 3.55103
Sterimol/B4: 5.96363	Sterimol/L: 11.9178

Surface and Volume Properties
Accessible surface: 427.735	Positive charged surface: 256.349	Negative charged surface: 171.386	Volume: 219.75
Hydrophobic surface: 141.135	Hydrophilic surface: 286.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.