MMsINC Database Search


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MMsINC code: MMs01249972

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4728 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -4.84135	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0227745	Sterimol/B1: 2.36733	Sterimol/B2: 2.3803	Sterimol/B3: 3.95293
Sterimol/B4: 5.23148	Sterimol/L: 18.8654

Surface and Volume Properties
Accessible surface: 568.322	Positive charged surface: 258.339	Negative charged surface: 309.983	Volume: 301.625
Hydrophobic surface: 453.669	Hydrophilic surface: 114.653

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.