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MMsINC code: MMs02170216

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O1CCN(CC1)c1cc(Nc2ncccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H18N4O4/c1-23-15-11-13(20(21)22)12(18-16-4-2-3-5-17-16)10-14(15)19-6-8-24-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.16 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -3.11782	SlogP: 2.5786	Reactive groups: 0

Topological Properties
Globularity: 0.146235	Sterimol/B1: 2.02994	Sterimol/B2: 3.22228	Sterimol/B3: 4.65139
Sterimol/B4: 8.2727	Sterimol/L: 14.1718

Surface and Volume Properties
Accessible surface: 557.293	Positive charged surface: 406.987	Negative charged surface: 150.306	Volume: 298.375
Hydrophobic surface: 426.495	Hydrophilic surface: 130.798

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.