MMsINC Database Search


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MMsINC code: MMs02683963

Type: Neutral
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1ccc(nc1)\N=C\c1cccc(CC=C)c1O

InChI:

InChI=1/C15H13BrN2O/c1-2-4-11-5-3-6-12(15(11)19)9-17-14-8-7-13(16)10-18-14/h2-3,5-10,19H,1,4H2/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.864 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -4.24934	SlogP: 4.02877	Reactive groups: 0

Topological Properties
Globularity: 0.0303126	Sterimol/B1: 2.19385	Sterimol/B2: 2.41043	Sterimol/B3: 3.78712
Sterimol/B4: 6.93644	Sterimol/L: 17.0167

Surface and Volume Properties
Accessible surface: 525.234	Positive charged surface: 286.024	Negative charged surface: 239.21	Volume: 271.5
Hydrophobic surface: 417.902	Hydrophilic surface: 107.332

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.