MMsINC Database Search


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

MMsINC code: MMs02082208

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc3n(nnc23)CC)cc1)CCCC

InChI:

InChI=1/C17H20N6O2/c1-3-5-10-25-17(24)12-6-8-13(9-7-12)20-15-14-16(19-11-18-15)23(4-2)22-21-14/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3534 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -4.40275	SlogP: 3.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0192075	Sterimol/B1: 2.86238	Sterimol/B2: 3.0458	Sterimol/B3: 3.61323
Sterimol/B4: 5.07318	Sterimol/L: 22.4325

Surface and Volume Properties
Accessible surface: 633.962	Positive charged surface: 436.719	Negative charged surface: 197.243	Volume: 326.875
Hydrophobic surface: 428.769	Hydrophilic surface: 205.193

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.