MMsINC Database Search


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MMsINC code: MMs02068353

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1c2c(ncc1C(=O)NCCOC)n(nc2C)-c1ccccc1

InChI:

InChI=1/C17H17ClN4O2/c1-11-14-15(18)13(17(23)19-8-9-24-2)10-20-16(14)22(21-11)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -4.70084	SlogP: 2.75852	Reactive groups: 0

Topological Properties
Globularity: 0.0228405	Sterimol/B1: 1.99495	Sterimol/B2: 2.54301	Sterimol/B3: 3.32536
Sterimol/B4: 9.57176	Sterimol/L: 16.933

Surface and Volume Properties
Accessible surface: 596.567	Positive charged surface: 394.341	Negative charged surface: 196.825	Volume: 315.25
Hydrophobic surface: 542.52	Hydrophilic surface: 54.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.