MMsINC Database Search


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MMsINC code: MMs00614626

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C14H12Cl2N2O/c15-10-6-7-11(12(16)8-10)13(18-14(17)19)9-4-2-1-3-5-9/h1-8,13H,(H3,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8127 kcal/mol

Physical Properties
Molecular Weight: 295.169 g/mol	logS: -4.7147	SlogP: 3.8466	Reactive groups: 0

Topological Properties
Globularity: 0.304622	Sterimol/B1: 3.45072	Sterimol/B2: 4.60986	Sterimol/B3: 5.23624
Sterimol/B4: 6.74367	Sterimol/L: 12.544

Surface and Volume Properties
Accessible surface: 490.734	Positive charged surface: 217.999	Negative charged surface: 272.735	Volume: 257.75
Hydrophobic surface: 376.559	Hydrophilic surface: 114.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.