MMsINC Database Search


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MMsINC code: MMs00604579

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)c2c(noc2C)-c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-15(16(21-23-10)11-5-3-2-4-6-11)17(22)20-14-8-12(18)7-13(19)9-14/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0118 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0876477	Sterimol/B1: 2.45616	Sterimol/B2: 3.28612	Sterimol/B3: 4.77772
Sterimol/B4: 9.41978	Sterimol/L: 14.1628

Surface and Volume Properties
Accessible surface: 566.443	Positive charged surface: 210.68	Negative charged surface: 355.764	Volume: 299.875
Hydrophobic surface: 503.795	Hydrophilic surface: 62.648

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.