MMsINC Database Search


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MMsINC code: MMs02391413

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Cl\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C9H6ClNO/c10-5-7-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.511 kcal/mol

Physical Properties
Molecular Weight: 179.606 g/mol	logS: -2.75681	SlogP: 2.3273	Reactive groups: 0

Topological Properties
Globularity: 1.81928e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 2.72659
Sterimol/B4: 5.31608	Sterimol/L: 11.3952

Surface and Volume Properties
Accessible surface: 347.181	Positive charged surface: 148.322	Negative charged surface: 198.859	Volume: 157.875
Hydrophobic surface: 273.817	Hydrophilic surface: 73.364

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.