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MMsINC code: MMs01242938

Type: Neutral
Formula: C₁₂H₁₆Br₂N₄O₂

SMILES:

BrC(CN1C(=O)c2n(cnc2N(CC)C1=O)CC)CBr

InChI:

InChI=1/C12H16Br2N4O2/c1-3-16-7-15-10-9(16)11(19)18(6-8(14)5-13)12(20)17(10)4-2/h7-8H,3-6H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.51401 kcal/mol

Physical Properties
Molecular Weight: 408.094 g/mol	logS: -3.52981	SlogP: 3.1498	Reactive groups: 1

Topological Properties
Globularity: 0.114767	Sterimol/B1: 2.14541	Sterimol/B2: 2.54317	Sterimol/B3: 4.72144
Sterimol/B4: 9.20987	Sterimol/L: 13.6131

Surface and Volume Properties
Accessible surface: 528.041	Positive charged surface: 308.596	Negative charged surface: 219.445	Volume: 294.625
Hydrophobic surface: 291.909	Hydrophilic surface: 236.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.