MMsINC Database Search


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MMsINC code: MMs00624303

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(CNc2cc3c(nc2)cccc3)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6458 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -4.64441	SlogP: 5.1257	Reactive groups: 0

Topological Properties
Globularity: 0.0742422	Sterimol/B1: 2.84134	Sterimol/B2: 4.48971	Sterimol/B3: 4.55907
Sterimol/B4: 4.86848	Sterimol/L: 16.288

Surface and Volume Properties
Accessible surface: 540.808	Positive charged surface: 248.714	Negative charged surface: 286.559	Volume: 279.25
Hydrophobic surface: 467.383	Hydrophilic surface: 73.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.