MMsINC Database Search


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

MMsINC code: MMs00292260

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(CC)c1ccccc1N\C(=N\C(=O)C)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N5O2/c1-5-24-15-9-7-6-8-14(15)21-17(20-13(4)23)22-16-18-11(2)10-12(3)19-16/h6-10H,5H2,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.756 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -4.25046	SlogP: 2.91864	Reactive groups: 0

Topological Properties
Globularity: 0.0654431	Sterimol/B1: 2.27796	Sterimol/B2: 4.73584	Sterimol/B3: 4.84195
Sterimol/B4: 7.03657	Sterimol/L: 15.3735

Surface and Volume Properties
Accessible surface: 603.922	Positive charged surface: 407.682	Negative charged surface: 196.24	Volume: 318.75
Hydrophobic surface: 501.65	Hydrophilic surface: 102.272

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.