MMsINC Database Search


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MMsINC code: MMs02395520

Type: Neutral
Formula: C₉H₈Cl₂N₂

SMILES:

Clc1cc2n(C)c(nc2cc1)CCl

InChI:

InChI=1/C9H8Cl2N2/c1-13-8-4-6(11)2-3-7(8)12-9(13)5-10/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.234 kcal/mol

Physical Properties
Molecular Weight: 215.083 g/mol	logS: -3.00354	SlogP: 3.5911	Reactive groups: 1

Topological Properties
Globularity: 0.0392113	Sterimol/B1: 2.14316	Sterimol/B2: 2.24035	Sterimol/B3: 3.63651
Sterimol/B4: 5.90873	Sterimol/L: 11.8777

Surface and Volume Properties
Accessible surface: 391.925	Positive charged surface: 181.399	Negative charged surface: 210.526	Volume: 186.75
Hydrophobic surface: 288.892	Hydrophilic surface: 103.033

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

MMs02395521
NCID-ZINC04707542