MMsINC Database Search


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MMsINC code: MMs00624105

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(CNc2c3ncccc3ccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5001 kcal/mol

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

Topological Properties
Globularity: 0.0974748	Sterimol/B1: 2.5424	Sterimol/B2: 4.42779	Sterimol/B3: 4.94429
Sterimol/B4: 7.45126	Sterimol/L: 14.5679

Surface and Volume Properties
Accessible surface: 537.677	Positive charged surface: 256.897	Negative charged surface: 275.244	Volume: 277.25
Hydrophobic surface: 471.45	Hydrophilic surface: 66.227

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.