MMsINC Database Search


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MMsINC code: MMs01276750

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O

SMILES:

Clc1cc(cnc1Cl)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C18H12Cl2N2O/c19-15-10-13(11-21-17(15)20)18(23)22-16-9-5-4-8-14(16)12-6-2-1-3-7-12/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7344 kcal/mol

Physical Properties
Molecular Weight: 343.213 g/mol	logS: -6.30295	SlogP: 5.3077	Reactive groups: 0

Topological Properties
Globularity: 0.0469948	Sterimol/B1: 2.56257	Sterimol/B2: 2.81268	Sterimol/B3: 3.07117
Sterimol/B4: 9.57605	Sterimol/L: 14.364

Surface and Volume Properties
Accessible surface: 551.831	Positive charged surface: 234.539	Negative charged surface: 313.328	Volume: 301.5
Hydrophobic surface: 498.593	Hydrophilic surface: 53.238

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.