MMsINC Database Search


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MMsINC code: MMs02810031

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H13BrN2O3/c18-13-7-3-4-8-14(13)19-15(21)9-10-20-16(22)11-5-1-2-6-12(11)17(20)23/h1-8H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4923 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -4.90347	SlogP: 3.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0380093	Sterimol/B1: 2.89842	Sterimol/B2: 3.70389	Sterimol/B3: 4.29178
Sterimol/B4: 5.23582	Sterimol/L: 18.0946

Surface and Volume Properties
Accessible surface: 568.208	Positive charged surface: 267.002	Negative charged surface: 301.206	Volume: 300.625
Hydrophobic surface: 459.404	Hydrophilic surface: 108.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.