MMsINC Database Search


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

MMsINC code: MMs02082167

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

O(C)c1cc(ccc1)CCNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C15H18N6O/c1-3-21-15-13(19-20-21)14(17-10-18-15)16-8-7-11-5-4-6-12(9-11)22-2/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4653 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -3.03271	SlogP: 2.17077	Reactive groups: 0

Topological Properties
Globularity: 0.0459855	Sterimol/B1: 2.78229	Sterimol/B2: 3.06754	Sterimol/B3: 4.76193
Sterimol/B4: 5.15249	Sterimol/L: 18.7662

Surface and Volume Properties
Accessible surface: 569.455	Positive charged surface: 410.252	Negative charged surface: 159.203	Volume: 289.875
Hydrophobic surface: 403.738	Hydrophilic surface: 165.717

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.