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MMsINC code: MMs00338690

Type: Neutral
Formula: C₂₀H₂₀ClN₅O₃

SMILES:

Clc1cc(Nc2nc(C)c([N+](=O)[O-])c(n2)Nc2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C20H20ClN5O3/c1-4-29-16-9-7-14(8-10-16)23-19-18(26(27)28)13(3)22-20(25-19)24-15-6-5-12(2)17(21)11-15/h5-11H,4H2,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5177 kcal/mol

Physical Properties
Molecular Weight: 413.865 g/mol	logS: -6.81735	SlogP: 5.54094	Reactive groups: 0

Topological Properties
Globularity: 0.0268461	Sterimol/B1: 2.74327	Sterimol/B2: 3.31854	Sterimol/B3: 3.57186
Sterimol/B4: 9.35828	Sterimol/L: 19.3362

Surface and Volume Properties
Accessible surface: 682.842	Positive charged surface: 370.036	Negative charged surface: 312.806	Volume: 371
Hydrophobic surface: 529.064	Hydrophilic surface: 153.778

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.