MMsINC Database Search


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MMsINC code: MMs00100789

Type: Neutral
Formula: C₁₄H₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C14H6Cl2N2O/c15-10-1-3-12(13(16)6-10)14-4-2-11(19-14)5-9(7-17)8-18/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8422 kcal/mol

Physical Properties
Molecular Weight: 289.121 g/mol	logS: -6.24392	SlogP: 4.68397	Reactive groups: 0

Topological Properties
Globularity: 0.0486212	Sterimol/B1: 2.20053	Sterimol/B2: 3.1242	Sterimol/B3: 4.16094
Sterimol/B4: 5.8568	Sterimol/L: 15.8864

Surface and Volume Properties
Accessible surface: 482.915	Positive charged surface: 185.066	Negative charged surface: 297.849	Volume: 247.875
Hydrophobic surface: 345.687	Hydrophilic surface: 137.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.