MMsINC Database Search


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MMsINC code: MMs01485936

Type: Neutral
Formula: C₁₀H₁₀Br₂N₂O₃

SMILES:

Brc1cc(Br)ccc1OC(C(=O)NC(=O)N)C

InChI:

InChI=1/C10H10Br2N2O3/c1-5(9(15)14-10(13)16)17-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H3,13,14,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.471 kcal/mol

Physical Properties
Molecular Weight: 366.009 g/mol	logS: -4.45034	SlogP: 2.1738	Reactive groups: 0

Topological Properties
Globularity: 0.061474	Sterimol/B1: 2.34655	Sterimol/B2: 2.8051	Sterimol/B3: 4.64271
Sterimol/B4: 6.31969	Sterimol/L: 15.6548

Surface and Volume Properties
Accessible surface: 495.811	Positive charged surface: 201.724	Negative charged surface: 294.086	Volume: 247.125
Hydrophobic surface: 318.565	Hydrophilic surface: 177.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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.