MMsINC Database Search


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

MMsINC code: MMs01847192

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(CCNc1ncnc2n(ncc12)-c1cc(ccc1)C)CCO

InChI:

InChI=1/C16H19N5O2/c1-12-3-2-4-13(9-12)21-16-14(10-20-21)15(18-11-19-16)17-5-7-23-8-6-22/h2-4,9-11,22H,5-8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6546 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.57457	SlogP: 1.54472	Reactive groups: 0

Topological Properties
Globularity: 0.0304019	Sterimol/B1: 2.28779	Sterimol/B2: 3.35147	Sterimol/B3: 3.46218
Sterimol/B4: 7.52144	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 602.109	Positive charged surface: 449.05	Negative charged surface: 147.523	Volume: 302.75
Hydrophobic surface: 463.599	Hydrophilic surface: 138.51

Pharmacophoric Properties
Hydrogen bond donors: 2	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.