MMsINC Database Search


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MMsINC code: MMs03071274

Type: Neutral
Formula: C₁₅H₉BrN₂O₂

SMILES:

Brc1c2nc(cc(c2ccc1)C(O)=O)-c1ccncc1

InChI:

InChI=1/C15H9BrN2O2/c16-12-3-1-2-10-11(15(19)20)8-13(18-14(10)12)9-4-6-17-7-5-9/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8869 kcal/mol

Physical Properties
Molecular Weight: 329.153 g/mol	logS: -4.17025	SlogP: 3.7575	Reactive groups: 0

Topological Properties
Globularity: 0.000118768	Sterimol/B1: 2.15026	Sterimol/B2: 2.18174	Sterimol/B3: 5.15437
Sterimol/B4: 6.95354	Sterimol/L: 13.481

Surface and Volume Properties
Accessible surface: 483.893	Positive charged surface: 241.444	Negative charged surface: 231.377	Volume: 257.375
Hydrophobic surface: 361.815	Hydrophilic surface: 122.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071275
PUBCHEM-ZINC03756626