MMsINC Database Search


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

MMsINC code: MMs03430387

Type: Neutral
Formula: C₁₄H₁₆N₆O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1-c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6101 kcal/mol

Physical Properties
Molecular Weight: 316.321 g/mol	logS: -4.6635	SlogP: 1.2101	Reactive groups: 0

Topological Properties
Globularity: 0.00896285	Sterimol/B1: 2.37532	Sterimol/B2: 2.37646	Sterimol/B3: 5.21499
Sterimol/B4: 6.59072	Sterimol/L: 16.511

Surface and Volume Properties
Accessible surface: 542.199	Positive charged surface: 460.314	Negative charged surface: 81.885	Volume: 282.625
Hydrophobic surface: 325.302	Hydrophilic surface: 216.897

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.