MMsINC Database Search


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MMsINC code: MMs02780297

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H13BrN2O2/c18-14-5-3-13(4-6-14)15-7-8-16(22-15)17(21)20-11-12-2-1-9-19-10-12/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1014 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.27791	SlogP: 4.3005	Reactive groups: 0

Topological Properties
Globularity: 0.036315	Sterimol/B1: 2.55203	Sterimol/B2: 3.90586	Sterimol/B3: 4.6832
Sterimol/B4: 7.29506	Sterimol/L: 16.1632

Surface and Volume Properties
Accessible surface: 577.324	Positive charged surface: 302.772	Negative charged surface: 274.552	Volume: 299
Hydrophobic surface: 505.576	Hydrophilic surface: 71.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.