MMsINC Database Search


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MMsINC code: MMs01743290

Type: Neutral
Formula: C₁₆H₁₉ClN₄O

SMILES:

Clc1cc(Nc2nc(nc(c2)C)N2CCOCC2)ccc1C

InChI:

InChI=1/C16H19ClN4O/c1-11-3-4-13(10-14(11)17)19-15-9-12(2)18-16(20-15)21-5-7-22-8-6-21/h3-4,9-10H,5-8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5949 kcal/mol

Physical Properties
Molecular Weight: 318.808 g/mol	logS: -4.2481	SlogP: 3.32704	Reactive groups: 0

Topological Properties
Globularity: 0.0645479	Sterimol/B1: 3.66468	Sterimol/B2: 3.66611	Sterimol/B3: 3.97357
Sterimol/B4: 7.09531	Sterimol/L: 14.0287

Surface and Volume Properties
Accessible surface: 554.956	Positive charged surface: 376.472	Negative charged surface: 178.484	Volume: 301
Hydrophobic surface: 493.626	Hydrophilic surface: 61.33

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.