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MMsINC code: MMs03160834

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(NCc1cccnc1)C(=O)N\N=C(\CCc1ccccc1)/C

InChI:

InChI=1/C18H20N4O2/c1-14(9-10-15-6-3-2-4-7-15)21-22-18(24)17(23)20-13-16-8-5-11-19-12-16/h2-8,11-12H,9-10,13H2,1H3,(H,20,23)(H,22,24)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5649 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.70213	SlogP: 2.08907	Reactive groups: 0

Topological Properties
Globularity: 0.0348547	Sterimol/B1: 2.12746	Sterimol/B2: 3.6235	Sterimol/B3: 3.77558
Sterimol/B4: 9.4502	Sterimol/L: 19.06

Surface and Volume Properties
Accessible surface: 618.462	Positive charged surface: 388.648	Negative charged surface: 229.815	Volume: 319
Hydrophobic surface: 490.567	Hydrophilic surface: 127.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.