MMsINC Database Search


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

MMsINC code: MMs02625914

Type: Neutral
Formula: C₁₂H₁₅BrN₂O₄

SMILES:

Br\C=C\C1=CN(C2CC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1449 kcal/mol

Physical Properties
Molecular Weight: 331.166 g/mol	logS: -1.90638	SlogP: 0.5714	Reactive groups: 0

Topological Properties
Globularity: 0.0850349	Sterimol/B1: 3.27809	Sterimol/B2: 3.28015	Sterimol/B3: 3.57825
Sterimol/B4: 4.76524	Sterimol/L: 16.4277

Surface and Volume Properties
Accessible surface: 498.446	Positive charged surface: 275.46	Negative charged surface: 222.986	Volume: 257
Hydrophobic surface: 311.823	Hydrophilic surface: 186.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.