MMsINC Database Search


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MMsINC code: MMs00118923

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)NNC(=O)c1ccccc1O

InChI:

InChI=1/C14H11BrN2O3/c15-10-5-3-4-9(8-10)13(19)16-17-14(20)11-6-1-2-7-12(11)18/h1-8,18H,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6507 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -4.31184	SlogP: 2.2295	Reactive groups: 0

Topological Properties
Globularity: 0.00122761	Sterimol/B1: 2.14482	Sterimol/B2: 2.26664	Sterimol/B3: 2.53445
Sterimol/B4: 6.88249	Sterimol/L: 16.484

Surface and Volume Properties
Accessible surface: 522.977	Positive charged surface: 222.37	Negative charged surface: 300.607	Volume: 263.75
Hydrophobic surface: 391.788	Hydrophilic surface: 131.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.