MMsINC Database Search


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MMsINC code: MMs01432895

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₄O

SMILES:

Clc1cc(NC(=O)c2nc(n(n2)-c2ccccc2)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C21H14Cl2N4O/c22-17-12-11-15(13-18(17)23)24-21(28)19-25-20(14-7-3-1-4-8-14)27(26-19)16-9-5-2-6-10-16/h1-13H,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.281 kcal/mol

Physical Properties
Molecular Weight: 409.276 g/mol	logS: -7.6573	SlogP: 5.4934	Reactive groups: 0

Topological Properties
Globularity: 0.0238238	Sterimol/B1: 2.38885	Sterimol/B2: 3.26155	Sterimol/B3: 3.76177
Sterimol/B4: 8.84186	Sterimol/L: 18.4993

Surface and Volume Properties
Accessible surface: 645.364	Positive charged surface: 287.892	Negative charged surface: 357.472	Volume: 356.625
Hydrophobic surface: 566.401	Hydrophilic surface: 78.963

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.