MMsINC Database Search


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MMsINC code: MMs00602566

Type: Neutral
Formula: C₁₀H₄Cl₂N₂

SMILES:

Clc1c(cccc1Cl)C=C(C#N)C#N

InChI:

InChI=1/C10H4Cl2N2/c11-9-3-1-2-8(10(9)12)4-7(5-13)6-14/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.646 kcal/mol

Physical Properties
Molecular Weight: 223.062 g/mol	logS: -4.09717	SlogP: 3.42397	Reactive groups: 0

Topological Properties
Globularity: 0.0390961	Sterimol/B1: 2.17243	Sterimol/B2: 2.81651	Sterimol/B3: 3.51108
Sterimol/B4: 6.39605	Sterimol/L: 12.4371

Surface and Volume Properties
Accessible surface: 393.88	Positive charged surface: 133.221	Negative charged surface: 260.659	Volume: 186.75
Hydrophobic surface: 250.76	Hydrophilic surface: 143.12

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.