MMsINC Database Search


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MMsINC code: MMs00077409

Type: Neutral
Formula: C₁₃H₈Cl₂N₂

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1ccc(Cl)cc1

InChI:

InChI=1/C13H8Cl2N2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3744 kcal/mol

Physical Properties
Molecular Weight: 263.127 g/mol	logS: -4.57602	SlogP: 4.3764	Reactive groups: 0

Topological Properties
Globularity: 1.46197e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09913	Sterimol/B3: 2.82582
Sterimol/B4: 5.0638	Sterimol/L: 16.0453

Surface and Volume Properties
Accessible surface: 452.268	Positive charged surface: 168.771	Negative charged surface: 283.497	Volume: 229.625
Hydrophobic surface: 424.283	Hydrophilic surface: 27.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00077410
ASINEX-ZINC00116358