MMsINC Database Search


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MMsINC code: MMs01323745

Type: Neutral
Formula: C₁₅H₉BrClNO

SMILES:

Brc1ccc(cc1)\C=C/1\c2cc(Cl)ccc2NC\1=O

InChI:

InChI=1/C15H9BrClNO/c16-10-3-1-9(2-4-10)7-13-12-8-11(17)5-6-14(12)18-15(13)19/h1-8H,(H,18,19)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4707 kcal/mol

Physical Properties
Molecular Weight: 334.6 g/mol	logS: -5.81736	SlogP: 4.5952	Reactive groups: 0

Topological Properties
Globularity: 0.0291452	Sterimol/B1: 2.097	Sterimol/B2: 3.26572	Sterimol/B3: 3.38392
Sterimol/B4: 5.54455	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 493.917	Positive charged surface: 192.03	Negative charged surface: 301.887	Volume: 261
Hydrophobic surface: 434.142	Hydrophilic surface: 59.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.