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MMsINC code: MMs01939250

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCCCCC(=O)Nc1cccnc1

InChI:

InChI=1/C18H19N5O2/c24-17(20-14-7-6-11-19-13-14)10-2-1-5-12-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-4,6-9,11,13H,1-2,5,10,12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5231 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -2.98024	SlogP: 3.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0382245	Sterimol/B1: 2.75648	Sterimol/B2: 3.09395	Sterimol/B3: 5.04876
Sterimol/B4: 5.35985	Sterimol/L: 20.8286

Surface and Volume Properties
Accessible surface: 624.037	Positive charged surface: 410.37	Negative charged surface: 213.666	Volume: 320.25
Hydrophobic surface: 532.78	Hydrophilic surface: 91.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.