MMsINC Database Search


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MMsINC code: MMs02651385

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1\C=N\c1nc(ccc1)C

InChI:

InChI=1/C13H10Cl2N2/c1-9-3-2-4-13(17-9)16-8-10-5-6-11(14)7-12(10)15/h2-8H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0745 kcal/mol

Physical Properties
Molecular Weight: 265.143 g/mol	logS: -4.14471	SlogP: 4.44742	Reactive groups: 0

Topological Properties
Globularity: 0.00459257	Sterimol/B1: 2.10038	Sterimol/B2: 2.18698	Sterimol/B3: 2.51232
Sterimol/B4: 6.47593	Sterimol/L: 15.369

Surface and Volume Properties
Accessible surface: 472.383	Positive charged surface: 224.563	Negative charged surface: 247.821	Volume: 239.875
Hydrophobic surface: 442.277	Hydrophilic surface: 30.106

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.