MMsINC Database Search


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MMsINC code: MMs01233072

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C16H10Cl2N2O/c17-12-7-6-10(9-13(12)18)16(21)20-15-5-1-4-14-11(15)3-2-8-19-14/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0042 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -5.41199	SlogP: 4.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0137582	Sterimol/B1: 2.54663	Sterimol/B2: 2.65208	Sterimol/B3: 2.93963
Sterimol/B4: 7.56512	Sterimol/L: 15.6714

Surface and Volume Properties
Accessible surface: 514.98	Positive charged surface: 220.965	Negative charged surface: 288.479	Volume: 273.375
Hydrophobic surface: 463.169	Hydrophilic surface: 51.811

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.