MMsINC Database Search


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MMsINC code: MMs01234346

Type: Neutral
Formula: C₁₅H₉BrCl₂N₂O

SMILES:

Brc1cc2c(N=CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1

InChI:

InChI=1/C15H9BrCl2N2O/c16-10-2-4-14-12(5-10)15(21)20(8-19-14)7-9-1-3-11(17)6-13(9)18/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5755 kcal/mol

Physical Properties
Molecular Weight: 384.06 g/mol	logS: -6.30861	SlogP: 5.3381	Reactive groups: 0

Topological Properties
Globularity: 0.129427	Sterimol/B1: 2.86887	Sterimol/B2: 3.24561	Sterimol/B3: 4.93523
Sterimol/B4: 5.67576	Sterimol/L: 14.8071

Surface and Volume Properties
Accessible surface: 531.729	Positive charged surface: 183.101	Negative charged surface: 348.628	Volume: 286.75
Hydrophobic surface: 466.422	Hydrophilic surface: 65.307

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.