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MMsINC code: MMs00314360

Type: Ionized
Formula: C₁₈H₁₈N₅O-

SMILES:

O=C(Nc1ccccc1C)C(Cc1cc(ccc1)C)c1nnn[n-]1

InChI:

InChI=1/C18H19N5O/c1-12-6-5-8-14(10-12)11-15(17-20-22-23-21-17)18(24)19-16-9-4-3-7-13(16)2/h3-10,15H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9096 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -3.56145	SlogP: 2.41061	Reactive groups: 0

Topological Properties
Globularity: 0.0957784	Sterimol/B1: 2.19095	Sterimol/B2: 2.39157	Sterimol/B3: 5.49938
Sterimol/B4: 7.35998	Sterimol/L: 16.5377

Surface and Volume Properties
Accessible surface: 575.63	Positive charged surface: 285.013	Negative charged surface: 290.617	Volume: 313
Hydrophobic surface: 458.992	Hydrophilic surface: 116.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00314359
ASINEX-ZINC04169531