MMsINC Database Search


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MMsINC code: MMs03950275

Type: Neutral
Formula: C₇H₅ClINO₂

SMILES:

Ic1ccnc(Cl)c1C(OC)=O

InChI:

InChI=1/C7H5ClINO2/c1-12-7(11)5-4(9)2-3-10-6(5)8/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.909 kcal/mol

Physical Properties
Molecular Weight: 297.479 g/mol	logS: -2.54554	SlogP: 2.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0477325	Sterimol/B1: 2.41938	Sterimol/B2: 3.63968	Sterimol/B3: 4.98129
Sterimol/B4: 5.17571	Sterimol/L: 10.9898

Surface and Volume Properties
Accessible surface: 381.533	Positive charged surface: 169.824	Negative charged surface: 211.709	Volume: 177.75
Hydrophobic surface: 325.382	Hydrophilic surface: 56.151

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.