MMsINC Database Search


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MMsINC code: MMs01446811

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)C(Oc2ccccc2C#N)C)cc(Cl)c1

InChI:

InChI=1/C16H12Cl2N2O2/c1-10(22-15-5-3-2-4-11(15)9-19)16(21)20-14-7-12(17)6-13(18)8-14/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)=81.2524 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -5.57841	SlogP: 4.27108	Reactive groups: 0

Topological Properties
Globularity: 0.0577652	Sterimol/B1: 2.17406	Sterimol/B2: 2.90847	Sterimol/B3: 5.63883
Sterimol/B4: 6.68996	Sterimol/L: 16.5188

Surface and Volume Properties
Accessible surface: 561.588	Positive charged surface: 234.018	Negative charged surface: 327.57	Volume: 293.75
Hydrophobic surface: 431.056	Hydrophilic surface: 130.532

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.