MMsINC Database Search


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MMsINC code: MMs01820787

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₅O

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1cnc(Cl)nc1Nc1ccc(O)cc1

InChI:

InChI=1/C20H13Cl2N5O/c21-19-23-11-15(18(27-19)24-13-6-8-14(28)9-7-13)17-10-16(25-20(22)26-17)12-4-2-1-3-5-12/h1-11,28H,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6681 kcal/mol

Physical Properties
Molecular Weight: 410.264 g/mol	logS: -8.22265	SlogP: 5.3566	Reactive groups: 1

Topological Properties
Globularity: 0.0116888	Sterimol/B1: 2.78202	Sterimol/B2: 2.87655	Sterimol/B3: 5.71469
Sterimol/B4: 6.7209	Sterimol/L: 19.1088

Surface and Volume Properties
Accessible surface: 646.502	Positive charged surface: 283.414	Negative charged surface: 351.279	Volume: 351.5
Hydrophobic surface: 517.253	Hydrophilic surface: 129.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.