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MMsINC code: MMs01929860

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCCCCC(=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5063 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.2915	SlogP: 3.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0307799	Sterimol/B1: 2.85002	Sterimol/B2: 3.21843	Sterimol/B3: 4.80477
Sterimol/B4: 5.6304	Sterimol/L: 21.2188

Surface and Volume Properties
Accessible surface: 630.805	Positive charged surface: 399.004	Negative charged surface: 231.8	Volume: 319.5
Hydrophobic surface: 538.024	Hydrophilic surface: 92.781

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.