MMsINC Database Search


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

MMsINC code: MMs02082056

Type: Neutral
Formula: C₁₀H₁₄N₆O

SMILES:

O1CCN(CC1)c1ncnc2n(nnc12)CC

InChI:

InChI=1/C10H14N6O/c1-2-16-10-8(13-14-16)9(11-7-12-10)15-3-5-17-6-4-15/h7H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.792 kcal/mol

Physical Properties
Molecular Weight: 234.263 g/mol	logS: -1.57539	SlogP: 0.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0551068	Sterimol/B1: 2.26392	Sterimol/B2: 3.53237	Sterimol/B3: 3.6727
Sterimol/B4: 5.55061	Sterimol/L: 13.8689

Surface and Volume Properties
Accessible surface: 438.316	Positive charged surface: 347.731	Negative charged surface: 90.5851	Volume: 213.5
Hydrophobic surface: 290.357	Hydrophilic surface: 147.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.