MMsINC Database Search


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MMsINC code: MMs02108300

Type: Neutral
Formula: C₂₀H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)COc1cc2n3c(C=CC=C3)c(c2cc1)C#N

InChI:

InChI=1/C20H13BrN2O/c21-15-6-4-14(5-7-15)13-24-16-8-9-17-18(12-22)19-3-1-2-10-23(19)20(17)11-16/h1-11H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5897 kcal/mol

Physical Properties
Molecular Weight: 377.241 g/mol	logS: -5.8821	SlogP: 5.61838	Reactive groups: 0

Topological Properties
Globularity: 0.03667	Sterimol/B1: 3.45047	Sterimol/B2: 3.61698	Sterimol/B3: 3.61965
Sterimol/B4: 7.24409	Sterimol/L: 18.6799

Surface and Volume Properties
Accessible surface: 603.874	Positive charged surface: 246.908	Negative charged surface: 351.041	Volume: 324.625
Hydrophobic surface: 524.002	Hydrophilic surface: 79.872

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.