MMsINC Database Search


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MMsINC code: MMs00155566

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H13BrN2O3/c1-10-6-7-14(13(18)8-10)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5766 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.49547	SlogP: 2.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0602747	Sterimol/B1: 2.46972	Sterimol/B2: 3.68445	Sterimol/B3: 4.50629
Sterimol/B4: 7.09947	Sterimol/L: 16.4545

Surface and Volume Properties
Accessible surface: 571.044	Positive charged surface: 272.062	Negative charged surface: 298.982	Volume: 301.375
Hydrophobic surface: 460.528	Hydrophilic surface: 110.516

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.