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MMsINC code: MMs00473230

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

o1c2c(nc(nc2NC(CC)C(=O)[O-])CC)c2c1cccc2

InChI:

InChI=1/C16H17N3O3/c1-3-10(16(20)21)17-15-14-13(18-12(4-2)19-15)9-7-5-6-8-11(9)22-14/h5-8,10H,3-4H2,1-2H3,(H,20,21)(H,17,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7189 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -4.6356	SlogP: 1.87877	Reactive groups: 0

Topological Properties
Globularity: 0.10166	Sterimol/B1: 2.48107	Sterimol/B2: 2.78457	Sterimol/B3: 5.13145
Sterimol/B4: 9.31288	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 538.008	Positive charged surface: 325.968	Negative charged surface: 206.168	Volume: 281.375
Hydrophobic surface: 374.791	Hydrophilic surface: 163.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

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Parent related molecule:

MMs00473229
AURORAFEINCHEMIE-ZINC05254153