MMsINC Database Search


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

MMsINC code: MMs00830299

Type: Ionized
Formula: C₁₄H₁₆N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)CC(C)C

InChI:

InChI=1/C14H17N3O2/c1-9(2)7-12(14(18)19)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2499 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -4.05785	SlogP: 1.2063	Reactive groups: 0

Topological Properties
Globularity: 0.19209	Sterimol/B1: 2.27011	Sterimol/B2: 3.47531	Sterimol/B3: 5.75343
Sterimol/B4: 6.22518	Sterimol/L: 12.6662

Surface and Volume Properties
Accessible surface: 481.528	Positive charged surface: 285.114	Negative charged surface: 192.033	Volume: 251.375
Hydrophobic surface: 304.871	Hydrophilic surface: 176.657

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:

MMs00830298
CHEMDIV-ZINC00064826