MMsINC Database Search


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MMsINC code: MMs02219260

Type: Neutral
Formula: C₁₁H₅Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)C(C(C#N)C#N)C#N

InChI:

InChI=1/C11H5Cl2N3/c12-10-2-1-7(3-11(10)13)9(6-16)8(4-14)5-15/h1-3,8-9H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3428 kcal/mol

Physical Properties
Molecular Weight: 250.088 g/mol	logS: -3.65164	SlogP: 3.26395	Reactive groups: 0

Topological Properties
Globularity: 0.205718	Sterimol/B1: 2.58533	Sterimol/B2: 3.61789	Sterimol/B3: 4.97291
Sterimol/B4: 5.78222	Sterimol/L: 13.2253

Surface and Volume Properties
Accessible surface: 429.244	Positive charged surface: 130.193	Negative charged surface: 299.051	Volume: 211.125
Hydrophobic surface: 233.925	Hydrophilic surface: 195.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.