MMsINC Database Search


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MMsINC code: MMs00454454

Type: Neutral
Formula: C₁₁H₉BrClNO

SMILES:

BrC=1C(=O)N(c2c(cccc2)C=1Cl)CC

InChI:

InChI=1/C11H9BrClNO/c1-2-14-8-6-4-3-5-7(8)10(13)9(12)11(14)15/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0291 kcal/mol

Physical Properties
Molecular Weight: 286.556 g/mol	logS: -4.42632	SlogP: 3.4643	Reactive groups: 0

Topological Properties
Globularity: 0.0732888	Sterimol/B1: 2.07425	Sterimol/B2: 3.42115	Sterimol/B3: 3.75133
Sterimol/B4: 7.51233	Sterimol/L: 10.3696

Surface and Volume Properties
Accessible surface: 412.51	Positive charged surface: 174.576	Negative charged surface: 237.934	Volume: 216.375
Hydrophobic surface: 362.823	Hydrophilic surface: 49.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.