MMsINC Database Search


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MMsINC code: MMs01850554

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2ccccc2O)c(OC)cc1

InChI:

InChI=1/C21H16ClN3O2/c1-27-19-11-10-13(22)12-17(19)24-20-14-6-2-4-8-16(14)23-21(25-20)15-7-3-5-9-18(15)26/h2-12,26H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.04 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.17438	SlogP: 5.408	Reactive groups: 0

Topological Properties
Globularity: 0.0382734	Sterimol/B1: 2.24136	Sterimol/B2: 4.89772	Sterimol/B3: 6.15534
Sterimol/B4: 7.06338	Sterimol/L: 14.9677

Surface and Volume Properties
Accessible surface: 597.332	Positive charged surface: 338.554	Negative charged surface: 247.672	Volume: 343.5
Hydrophobic surface: 518.021	Hydrophilic surface: 79.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.