MMsINC Database Search


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MMsINC code: MMs02041042

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1cc(C2=Nc3c(NC2=O)cccc3)c(NC(=O)CC)cc1

InChI:

InChI=1/C17H14BrN3O2/c1-2-15(22)19-12-8-7-10(18)9-11(12)16-17(23)21-14-6-4-3-5-13(14)20-16/h3-9H,2H2,1H3,(H,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0192 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -5.46096	SlogP: 3.8705	Reactive groups: 0

Topological Properties
Globularity: 0.085795	Sterimol/B1: 2.54954	Sterimol/B2: 3.31972	Sterimol/B3: 4.23583
Sterimol/B4: 10.7399	Sterimol/L: 14.2158

Surface and Volume Properties
Accessible surface: 572.368	Positive charged surface: 290.908	Negative charged surface: 281.46	Volume: 304.125
Hydrophobic surface: 457.703	Hydrophilic surface: 114.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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.