MMsINC Database Search


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MMsINC code: MMs03782145

Type: Neutral
Formula: C₁₂H₁₅BrN₂O₆

SMILES:

Br\C=C\C1=CN(C2OC(CO)C(CO)C2O)C(=O)NC1=O

InChI:

InChI=1/C12H15BrN2O6/c13-2-1-6-3-15(12(20)14-10(6)19)11-9(18)7(4-16)8(5-17)21-11/h1-3,7-9,11,16-18H,4-5H2,(H,14,19,20)/b2-1+/t7-,8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5211 kcal/mol

Physical Properties
Molecular Weight: 363.164 g/mol	logS: -1.32367	SlogP: -0.8738	Reactive groups: 0

Topological Properties
Globularity: 0.091009	Sterimol/B1: 3.24428	Sterimol/B2: 3.26518	Sterimol/B3: 4.18755
Sterimol/B4: 5.03982	Sterimol/L: 15.7667

Surface and Volume Properties
Accessible surface: 521.522	Positive charged surface: 290.351	Negative charged surface: 231.172	Volume: 272.875
Hydrophobic surface: 296.475	Hydrophilic surface: 225.047

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.