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MMsINC code: MMs00990495

Type: Neutral
Formula: C₁₆H₁₉ClN₆O₃

SMILES:

Clc1nc(nc(n1)NCCN1CCOCC1)Nc1cc2OCOc2cc1

InChI:

InChI=1/C16H19ClN6O3/c17-14-20-15(18-3-4-23-5-7-24-8-6-23)22-16(21-14)19-11-1-2-12-13(9-11)26-10-25-12/h1-2,9H,3-8,10H2,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3014 kcal/mol

Physical Properties
Molecular Weight: 378.82 g/mol	logS: -4.55096	SlogP: 1.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0216414	Sterimol/B1: 2.17259	Sterimol/B2: 4.06859	Sterimol/B3: 4.14355
Sterimol/B4: 4.82714	Sterimol/L: 21.1989

Surface and Volume Properties
Accessible surface: 636.563	Positive charged surface: 452.224	Negative charged surface: 184.34	Volume: 330
Hydrophobic surface: 465.342	Hydrophilic surface: 171.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs00990496
CHEMDIV-ZINC05129508