MMsINC Database Search


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MMsINC code: MMs02285414

Type: Neutral
Formula: C₁₂H₁₄BrN₃O₃

SMILES:

BrC=1N=C(OC)c2nc(cn2C=1)CCC(OCC)=O

InChI:

InChI=1/C12H14BrN3O3/c1-3-19-10(17)5-4-8-6-16-7-9(13)15-12(18-2)11(16)14-8/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.906 kcal/mol

Physical Properties
Molecular Weight: 328.166 g/mol	logS: -2.63313	SlogP: 2.04507	Reactive groups: 1

Topological Properties
Globularity: 0.030808	Sterimol/B1: 2.59907	Sterimol/B2: 4.10144	Sterimol/B3: 4.23656
Sterimol/B4: 5.63773	Sterimol/L: 17.6462

Surface and Volume Properties
Accessible surface: 546.079	Positive charged surface: 337.961	Negative charged surface: 208.119	Volume: 264.375
Hydrophobic surface: 427.12	Hydrophilic surface: 118.959

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

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.