MMsINC Database Search


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

MMsINC code: MMs03075807

Type: Neutral
Formula: C₁₁H₁₄BrN₃O₄

SMILES:

Br\C=C\C1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C11H14BrN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)/b2-1+/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0283 kcal/mol

Physical Properties
Molecular Weight: 332.154 g/mol	logS: -1.85241	SlogP: 0.1488	Reactive groups: 0

Topological Properties
Globularity: 0.120182	Sterimol/B1: 3.88189	Sterimol/B2: 4.13042	Sterimol/B3: 4.21472
Sterimol/B4: 5.05664	Sterimol/L: 14.5213

Surface and Volume Properties
Accessible surface: 499.454	Positive charged surface: 274.235	Negative charged surface: 225.219	Volume: 252.5
Hydrophobic surface: 281.1	Hydrophilic surface: 218.354

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

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.