MMsINC Database Search


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MMsINC code: MMs01386513

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(OC(=O)c2cccnc2)C)cc1

InChI:

InChI=1/C15H13BrN2O3/c1-10(21-15(20)11-3-2-8-17-9-11)14(19)18-13-6-4-12(16)5-7-13/h2-10H,1H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1855 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -3.9225	SlogP: 3.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0302172	Sterimol/B1: 2.10682	Sterimol/B2: 2.48863	Sterimol/B3: 3.74802
Sterimol/B4: 6.84532	Sterimol/L: 18.0103

Surface and Volume Properties
Accessible surface: 557.313	Positive charged surface: 291.536	Negative charged surface: 265.777	Volume: 285.625
Hydrophobic surface: 452.548	Hydrophilic surface: 104.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.