MMsINC Database Search


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MMsINC code: MMs03394951

Type: Neutral
Formula: C₁₈H₁₃BrN₂O

SMILES:

Br\C(=C/c1ccccc1)\C=C/c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C18H13BrN2O/c19-14(12-13-6-2-1-3-7-13)10-11-17-20-16-9-5-4-8-15(16)18(22)21-17/h1-12H,(H,20,21,22)/b11-10-,14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.381 kcal/mol

Physical Properties
Molecular Weight: 353.219 g/mol	logS: -5.82773	SlogP: 4.8935	Reactive groups: 0

Topological Properties
Globularity: 0.170657	Sterimol/B1: 2.83268	Sterimol/B2: 3.33138	Sterimol/B3: 4.92988
Sterimol/B4: 7.47366	Sterimol/L: 13.1346

Surface and Volume Properties
Accessible surface: 530.311	Positive charged surface: 278.02	Negative charged surface: 249.727	Volume: 293.75
Hydrophobic surface: 448.587	Hydrophilic surface: 81.724

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.