MMsINC Database Search


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MMsINC code: MMs02105507

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)CNC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12Cl2N2O/c17-13-6-5-10(7-14(13)18)8-20-16(21)12-9-19-15-4-2-1-3-11(12)15/h1-7,9,19H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.583 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.05739	SlogP: 4.6711	Reactive groups: 0

Topological Properties
Globularity: 0.0526084	Sterimol/B1: 2.53276	Sterimol/B2: 3.74219	Sterimol/B3: 4.61607
Sterimol/B4: 5.5772	Sterimol/L: 17.5572

Surface and Volume Properties
Accessible surface: 545.657	Positive charged surface: 234.786	Negative charged surface: 305.028	Volume: 279.875
Hydrophobic surface: 453.182	Hydrophilic surface: 92.475

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.