MMsINC Database Search


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MMsINC code: MMs00407296

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)-c1oc(cc1)CNCc1ncccc1

InChI:

InChI=1/C17H15BrN2O/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15/h1-10,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1567 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -5.0252	SlogP: 4.9267	Reactive groups: 0

Topological Properties
Globularity: 0.0718253	Sterimol/B1: 2.68255	Sterimol/B2: 3.47114	Sterimol/B3: 4.11123
Sterimol/B4: 6.71547	Sterimol/L: 17.9339

Surface and Volume Properties
Accessible surface: 588.595	Positive charged surface: 315.049	Negative charged surface: 273.546	Volume: 298
Hydrophobic surface: 542.042	Hydrophilic surface: 46.553

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

MMs00407297
ASINEX-ZINC04942902