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MMsINC code: MMs02235370

Type: Neutral
Formula: C₁₆H₁₈N₆O₂

SMILES:

O=[N+]([O-])c1ccc(-n2ncc3c2nc(nc3NCCCC)C)cc1

InChI:

InChI=1/C16H18N6O2/c1-3-4-9-17-15-14-10-18-21(16(14)20-11(2)19-15)12-5-7-13(8-6-12)22(23)24/h5-8,10H,3-4,9H2,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8776 kcal/mol

Physical Properties
Molecular Weight: 326.36 g/mol	logS: -4.98727	SlogP: 3.24412	Reactive groups: 0

Topological Properties
Globularity: 0.0160844	Sterimol/B1: 2.67537	Sterimol/B2: 2.68356	Sterimol/B3: 3.61975
Sterimol/B4: 6.15797	Sterimol/L: 20.0847

Surface and Volume Properties
Accessible surface: 592.179	Positive charged surface: 366.644	Negative charged surface: 219.532	Volume: 306.125
Hydrophobic surface: 434.149	Hydrophilic surface: 158.03

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.