MMsINC Database Search


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MMsINC code: MMs02771269

Type: Neutral
Formula: C₁₃H₈Br₂N₂O₃

SMILES:

Brc1c(Br)ccnc1NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C13H8Br2N2O3/c14-9-5-6-16-11(10(9)15)17-12(18)7-3-1-2-4-8(7)13(19)20/h1-6H,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3929 kcal/mol

Physical Properties
Molecular Weight: 400.026 g/mol	logS: -4.55817	SlogP: 3.5571	Reactive groups: 0

Topological Properties
Globularity: 0.052427	Sterimol/B1: 2.50581	Sterimol/B2: 2.68728	Sterimol/B3: 4.40785
Sterimol/B4: 7.09856	Sterimol/L: 14.7587

Surface and Volume Properties
Accessible surface: 510.205	Positive charged surface: 222.95	Negative charged surface: 287.255	Volume: 272.5
Hydrophobic surface: 393.858	Hydrophilic surface: 116.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02771270
PUBCHEM-ZINC01105924