MMsINC Database Search


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MMsINC code: MMs02206663

Type: Neutral
Formula: C₁₆H₁₀ClIN₂O₂

SMILES:

Ic1ccccc1N\C=C\1/N=C(OC/1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H10ClIN2O2/c17-11-7-5-10(6-8-11)15-20-14(16(21)22-15)9-19-13-4-2-1-3-12(13)18/h1-9,19H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2232 kcal/mol

Physical Properties
Molecular Weight: 424.625 g/mol	logS: -6.37247	SlogP: 4.2015	Reactive groups: 0

Topological Properties
Globularity: 2.39825e-07	Sterimol/B1: 2.35398	Sterimol/B2: 2.36202	Sterimol/B3: 4.86047
Sterimol/B4: 6.21576	Sterimol/L: 17.9394

Surface and Volume Properties
Accessible surface: 565.899	Positive charged surface: 205.002	Negative charged surface: 360.897	Volume: 300.5
Hydrophobic surface: 479.026	Hydrophilic surface: 86.873

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.