MMsINC Database Search


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MMsINC code: MMs00636659

Type: Neutral
Formula: C₁₆H₁₀ClIN₂O

SMILES:

Ic1cc(C(=O)Nc2c3c(nccc3)ccc2)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0565 kcal/mol

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

Topological Properties
Globularity: 0.0156186	Sterimol/B1: 2.54514	Sterimol/B2: 2.98729	Sterimol/B3: 3.42445
Sterimol/B4: 8.28507	Sterimol/L: 14.509

Surface and Volume Properties
Accessible surface: 532.379	Positive charged surface: 217.709	Negative charged surface: 309.134	Volume: 288.875
Hydrophobic surface: 489.977	Hydrophilic surface: 42.402

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.