MMsINC Database Search


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MMsINC code: MMs00404558

Type: Neutral
Formula: C₂₀H₁₉ClN₆O₂

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2Nc1c(OC)cccc1OC)C

InChI:

InChI=1/C20H19ClN6O2/c1-12-22-19(24-17-15(28-2)9-6-10-16(17)29-3)18-20(23-12)27(26-25-18)11-13-7-4-5-8-14(13)21/h4-10H,11H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.527 kcal/mol

Physical Properties
Molecular Weight: 410.865 g/mol	logS: -5.24485	SlogP: 4.25862	Reactive groups: 0

Topological Properties
Globularity: 0.0798048	Sterimol/B1: 2.40563	Sterimol/B2: 2.79512	Sterimol/B3: 5.80117
Sterimol/B4: 7.92848	Sterimol/L: 16.5967

Surface and Volume Properties
Accessible surface: 637.051	Positive charged surface: 414.464	Negative charged surface: 222.586	Volume: 370
Hydrophobic surface: 533.532	Hydrophilic surface: 103.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.