MMsINC Database Search


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MMsINC code: MMs03675548

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C16H12Cl2N2O/c1-10(14-6-5-13(17)8-15(14)18)20-16(21)12-4-2-3-11(7-12)9-19/h2-8,10H,1H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0252 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.44563	SlogP: 4.45158	Reactive groups: 0

Topological Properties
Globularity: 0.0523126	Sterimol/B1: 2.30661	Sterimol/B2: 2.50653	Sterimol/B3: 4.64093
Sterimol/B4: 6.48656	Sterimol/L: 16.9569

Surface and Volume Properties
Accessible surface: 534.985	Positive charged surface: 212.264	Negative charged surface: 322.721	Volume: 281.375
Hydrophobic surface: 405.638	Hydrophilic surface: 129.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.