MMsINC Database Search


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MMsINC code: MMs00615150

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(ccc1)\C=N\NC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11BrN2O3/c15-10-3-1-2-9(6-10)8-16-17-14(20)12-5-4-11(18)7-13(12)19/h1-8,18-19H,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5687 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.90464	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.00234391	Sterimol/B1: 2.17631	Sterimol/B2: 2.36135	Sterimol/B3: 2.95219
Sterimol/B4: 6.30415	Sterimol/L: 17.0312

Surface and Volume Properties
Accessible surface: 530.497	Positive charged surface: 256.074	Negative charged surface: 274.423	Volume: 266.625
Hydrophobic surface: 368.662	Hydrophilic surface: 161.835

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: no related molecules available.