MMsINC Database Search


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MMsINC code: MMs00650080

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1oc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H13BrN2O2/c1-11-3-2-4-16(19-11)20-17(21)15-10-9-14(22-15)12-5-7-13(18)8-6-12/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1451 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.95852	SlogP: 4.66482	Reactive groups: 0

Topological Properties
Globularity: 0.00245846	Sterimol/B1: 2.19291	Sterimol/B2: 2.51051	Sterimol/B3: 3.48693
Sterimol/B4: 6.04129	Sterimol/L: 18.5324

Surface and Volume Properties
Accessible surface: 576.346	Positive charged surface: 278.943	Negative charged surface: 297.403	Volume: 298.875
Hydrophobic surface: 515.787	Hydrophilic surface: 60.559

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.