MMsINC Database Search


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MMsINC code: MMs03097229

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₄O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1cc(Cl)ccc1

InChI:

InChI=1/C22H16Cl2N4O/c23-16-6-3-7-17(11-16)28-21(22(29)26-14-15-5-4-10-25-13-15)12-20(27-28)18-8-1-2-9-19(18)24/h1-13H,14H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1359 kcal/mol

Physical Properties
Molecular Weight: 423.303 g/mol	logS: -6.21136	SlogP: 5.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0531065	Sterimol/B1: 2.44017	Sterimol/B2: 3.66074	Sterimol/B3: 3.75072
Sterimol/B4: 12.4361	Sterimol/L: 16.1224

Surface and Volume Properties
Accessible surface: 680.023	Positive charged surface: 342.939	Negative charged surface: 337.085	Volume: 377.875
Hydrophobic surface: 615.113	Hydrophilic surface: 64.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.