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MMsINC code: MMs00573523

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1cccnc1NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H16N4O2/c1-11-12(13-5-2-3-6-14(13)19-11)8-10-18-16-15(20(21)22)7-4-9-17-16/h2-7,9,19H,8,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8651 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.45735	SlogP: 3.43409	Reactive groups: 0

Topological Properties
Globularity: 0.113976	Sterimol/B1: 2.14039	Sterimol/B2: 4.05507	Sterimol/B3: 4.77042
Sterimol/B4: 8.09055	Sterimol/L: 15.2045

Surface and Volume Properties
Accessible surface: 534.972	Positive charged surface: 313.246	Negative charged surface: 217.309	Volume: 279.75
Hydrophobic surface: 410.668	Hydrophilic surface: 124.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.