MMsINC Database Search


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MMsINC code: MMs02702036

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C16H10Cl2N2O/c17-10-6-7-11(13(18)9-10)16(21)20-15-5-1-4-14-12(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)=91.015 kcal/mol

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

Topological Properties
Globularity: 0.013832	Sterimol/B1: 2.1779	Sterimol/B2: 2.54891	Sterimol/B3: 3.41048
Sterimol/B4: 7.42128	Sterimol/L: 15.6856

Surface and Volume Properties
Accessible surface: 510.887	Positive charged surface: 224.125	Negative charged surface: 281.227	Volume: 272.75
Hydrophobic surface: 468.486	Hydrophilic surface: 42.401

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.