MMsINC Database Search


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

MMsINC code: MMs00808415

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N4O2/c1-10-7-11(2)18-15(17-10)19-16-9-12-5-6-13(20-3)14(8-12)21-4/h5-9H,1-4H3,(H,17,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8298 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -3.23905	SlogP: 2.55664	Reactive groups: 0

Topological Properties
Globularity: 0.00816767	Sterimol/B1: 2.02227	Sterimol/B2: 2.51199	Sterimol/B3: 2.51241
Sterimol/B4: 7.5205	Sterimol/L: 16.6666

Surface and Volume Properties
Accessible surface: 575.759	Positive charged surface: 435.725	Negative charged surface: 140.034	Volume: 283.125
Hydrophobic surface: 481.948	Hydrophilic surface: 93.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.