MMsINC Database Search


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MMsINC code: MMs00054527

Type: Neutral
Formula: C₁₀H₁₂Br₂N₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(Br)C

InChI:

InChI=1/C10H12Br2N4O2/c1-5(11)4-16-6-7(13-9(16)12)14(2)10(18)15(3)8(6)17/h5H,4H2,1-3H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.48205 kcal/mol

Physical Properties
Molecular Weight: 380.04 g/mol	logS: -3.8012	SlogP: 2.7571	Reactive groups: 0

Topological Properties
Globularity: 0.0605003	Sterimol/B1: 3.14117	Sterimol/B2: 3.40728	Sterimol/B3: 4.20443
Sterimol/B4: 6.34319	Sterimol/L: 12.3876

Surface and Volume Properties
Accessible surface: 472.871	Positive charged surface: 266.197	Negative charged surface: 206.674	Volume: 260
Hydrophobic surface: 314.465	Hydrophilic surface: 158.406

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.