MMsINC Database Search


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MMsINC code: MMs02673664

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1NC(=O)Nc1ccccc1

InChI:

InChI=1/C13H10Cl2N2O/c14-10-7-4-8-11(15)12(10)17-13(18)16-9-5-2-1-3-6-9/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2688 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.72063	SlogP: 4.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0623123	Sterimol/B1: 2.87726	Sterimol/B2: 3.29128	Sterimol/B3: 4.2847
Sterimol/B4: 5.34162	Sterimol/L: 14.3999

Surface and Volume Properties
Accessible surface: 474.863	Positive charged surface: 212.335	Negative charged surface: 262.528	Volume: 239.75
Hydrophobic surface: 431.123	Hydrophilic surface: 43.74

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