MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00472904

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H17N3O3/c1-8(2)12(16(20)21)19-15-14-13(17-9(3)18-15)10-6-4-5-7-11(10)22-14/h4-8,12H,1-3H3,(H,20,21)(H,17,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5927 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -4.6356	SlogP: 1.87082	Reactive groups: 0

Topological Properties
Globularity: 0.0671325	Sterimol/B1: 2.1514	Sterimol/B2: 3.66233	Sterimol/B3: 4.13673
Sterimol/B4: 8.5609	Sterimol/L: 15.0238

Surface and Volume Properties
Accessible surface: 530.948	Positive charged surface: 317.993	Negative charged surface: 208.116	Volume: 280.625
Hydrophobic surface: 375.725	Hydrophilic surface: 155.223

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

search links for this molecule:

Parent related molecule:

MMs00472903
AURORAFEINCHEMIE-ZINC05215277