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MMsINC code: MMs00015927

Type: Ionized
Formula: C₁₇H₁₈N₃O₂-

SMILES:

O=C([O-])c1ccccc1N=Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19N3O2/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4317 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.08936	SlogP: 3.3117	Reactive groups: 0

Topological Properties
Globularity: 0.02545	Sterimol/B1: 2.21537	Sterimol/B2: 2.77033	Sterimol/B3: 4.05533
Sterimol/B4: 6.44395	Sterimol/L: 16.3564

Surface and Volume Properties
Accessible surface: 554.441	Positive charged surface: 316.351	Negative charged surface: 238.09	Volume: 298.625
Hydrophobic surface: 424.9	Hydrophilic surface: 129.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00015926
ACROSORGANICS-ZINC03861449