MMsINC Database Search


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MMsINC code: MMs00121486

Type: Neutral
Formula: C₁₇H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(cc(Oc2ccccc2)n1)C

InChI:

InChI=1/C17H13BrN2O/c1-12-11-16(21-15-5-3-2-4-6-15)20-17(19-12)13-7-9-14(18)10-8-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.09 kcal/mol

Physical Properties
Molecular Weight: 341.208 g/mol	logS: -6.47115	SlogP: 5.00682	Reactive groups: 0

Topological Properties
Globularity: 0.0818123	Sterimol/B1: 2.37421	Sterimol/B2: 3.5291	Sterimol/B3: 3.62747
Sterimol/B4: 11.3476	Sterimol/L: 12.6122

Surface and Volume Properties
Accessible surface: 550.321	Positive charged surface: 264.557	Negative charged surface: 280.05	Volume: 294.375
Hydrophobic surface: 529.584	Hydrophilic surface: 20.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.