MMsINC Database Search


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MMsINC code: MMs03753555

Type: Neutral
Formula: C₁₆H₁₀ClIN₂O

SMILES:

Ic1cc(C(=O)Nc2c3ncccc3ccc2)c(Cl)cc1

InChI:

InChI=1/C16H10ClIN2O/c17-13-7-6-11(18)9-12(13)16(21)20-14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7828 kcal/mol

Physical Properties
Molecular Weight: 408.626 g/mol	logS: -5.66922	SlogP: 4.7451	Reactive groups: 0

Topological Properties
Globularity: 0.0143681	Sterimol/B1: 2.54475	Sterimol/B2: 2.95164	Sterimol/B3: 3.42819
Sterimol/B4: 8.25382	Sterimol/L: 14.8143

Surface and Volume Properties
Accessible surface: 535.9	Positive charged surface: 225.662	Negative charged surface: 304.702	Volume: 288
Hydrophobic surface: 497.661	Hydrophilic surface: 38.239

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.