MMsINC Database Search


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MMsINC code: MMs01741347

Type: Neutral
Formula: C₁₂H₁₇BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(CCC)C(=O)c2n1CCC

InChI:

InChI=1/C12H17BrN4O2/c1-4-6-16-8-9(14-11(16)13)15(3)12(19)17(7-5-2)10(8)18/h4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.6271 kcal/mol

Physical Properties
Molecular Weight: 329.198 g/mol	logS: -3.43842	SlogP: 2.744	Reactive groups: 0

Topological Properties
Globularity: 0.0675827	Sterimol/B1: 2.61355	Sterimol/B2: 2.63449	Sterimol/B3: 3.28225
Sterimol/B4: 8.17413	Sterimol/L: 13.0165

Surface and Volume Properties
Accessible surface: 513.608	Positive charged surface: 325.65	Negative charged surface: 187.958	Volume: 270.75
Hydrophobic surface: 386.598	Hydrophilic surface: 127.01

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.