MMsINC Database Search


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MMsINC code: MMs03244255

Type: Neutral
Formula: C₁₂H₈ClIN₂O

SMILES:

Ic1cc(C(=O)Nc2ccncc2)c(Cl)cc1

InChI:

InChI=1/C12H8ClIN2O/c13-11-2-1-8(14)7-10(11)12(17)16-9-3-5-15-6-4-9/h1-7H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0725 kcal/mol

Physical Properties
Molecular Weight: 358.566 g/mol	logS: -3.82254	SlogP: 3.5919	Reactive groups: 0

Topological Properties
Globularity: 0.0205277	Sterimol/B1: 2.81239	Sterimol/B2: 3.0327	Sterimol/B3: 5.12522
Sterimol/B4: 5.31136	Sterimol/L: 13.5279

Surface and Volume Properties
Accessible surface: 469.708	Positive charged surface: 210.575	Negative charged surface: 259.133	Volume: 239.125
Hydrophobic surface: 424.578	Hydrophilic surface: 45.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.