MMsINC Database Search


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MMsINC code: MMs03775063

Type: Neutral
Formula: C₁₁H₆BrClN₂

SMILES:

BrCC(=C(C#N)C#N)c1ccc(Cl)cc1

InChI:

InChI=1/C11H6BrClN2/c12-5-11(9(6-14)7-15)8-1-3-10(13)4-2-8/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9127 kcal/mol

Physical Properties
Molecular Weight: 281.54 g/mol	logS: -4.466	SlogP: 3.53567	Reactive groups: 1

Topological Properties
Globularity: 0.177204	Sterimol/B1: 3.77011	Sterimol/B2: 4.00641	Sterimol/B3: 4.30637
Sterimol/B4: 4.61506	Sterimol/L: 13.2496

Surface and Volume Properties
Accessible surface: 436.951	Positive charged surface: 148.128	Negative charged surface: 288.823	Volume: 218.125
Hydrophobic surface: 217.118	Hydrophilic surface: 219.833

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.