MMsINC Database Search


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MMsINC code: MMs02199044

Type: Neutral
Formula: C₂₂H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1\N=C/1\Oc2c(C=C\1c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H13Cl2N3O/c23-14-9-10-17(16(24)12-14)27-22-15(11-13-5-1-4-8-20(13)28-22)21-25-18-6-2-3-7-19(18)26-21/h1-12H,(H,25,26)/b27-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.521 kcal/mol

Physical Properties
Molecular Weight: 406.272 g/mol	logS: -8.18722	SlogP: 6.5329	Reactive groups: 0

Topological Properties
Globularity: 0.00689726	Sterimol/B1: 2.44763	Sterimol/B2: 2.46193	Sterimol/B3: 2.70777
Sterimol/B4: 11.4018	Sterimol/L: 15.617

Surface and Volume Properties
Accessible surface: 621.459	Positive charged surface: 279.252	Negative charged surface: 342.207	Volume: 355.75
Hydrophobic surface: 576.722	Hydrophilic surface: 44.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.