MMsINC Database Search


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MMsINC code: MMs00682891

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1C

InChI:

InChI=1/C17H13BrN2O3/c1-10-8-11(6-7-14(10)18)19-15(21)9-20-16(22)12-4-2-3-5-13(12)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)=69.8968 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.18202	SlogP: 2.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0695618	Sterimol/B1: 3.37576	Sterimol/B2: 3.68592	Sterimol/B3: 4.99875
Sterimol/B4: 5.25834	Sterimol/L: 16.8393

Surface and Volume Properties
Accessible surface: 562.258	Positive charged surface: 271.485	Negative charged surface: 290.774	Volume: 298.875
Hydrophobic surface: 440.642	Hydrophilic surface: 121.616

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.