MMsINC Database Search


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

MMsINC code: MMs03430454

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

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

InChI:

InChI=1/C13H14N6O2/c1-20-7-3-6(4-8(5-7)21-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5135 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -4.61312	SlogP: 1.2015	Reactive groups: 0

Topological Properties
Globularity: 0.00540044	Sterimol/B1: 2.37445	Sterimol/B2: 2.37641	Sterimol/B3: 2.49907
Sterimol/B4: 7.0823	Sterimol/L: 15.4152

Surface and Volume Properties
Accessible surface: 522.882	Positive charged surface: 408.18	Negative charged surface: 114.702	Volume: 256
Hydrophobic surface: 282.97	Hydrophilic surface: 239.912

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.