MMsINC Database Search


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MMsINC code: MMs02049691

Type: Neutral
Formula: C₂₀H₁₉ClN₆

SMILES:

Clc1cc(Nc2nc(nc3n(ncc23)C)NCc2ccccc2)ccc1C

InChI:

InChI=1/C20H19ClN6/c1-13-8-9-15(10-17(13)21)24-18-16-12-23-27(2)19(16)26-20(25-18)22-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7523 kcal/mol

Physical Properties
Molecular Weight: 378.867 g/mol	logS: -6.22141	SlogP: 5.30642	Reactive groups: 0

Topological Properties
Globularity: 0.0793009	Sterimol/B1: 2.80494	Sterimol/B2: 3.24124	Sterimol/B3: 4.02054
Sterimol/B4: 11.6636	Sterimol/L: 15.0581

Surface and Volume Properties
Accessible surface: 647.921	Positive charged surface: 402.909	Negative charged surface: 239.425	Volume: 357.25
Hydrophobic surface: 564.906	Hydrophilic surface: 83.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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.