logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05852757

 MMsINC code: MMs03417776
Type: Neutral
Formula: C10H21N5O2
SMILES:   O=C(NCC)C(NC(=O)C)CCCN=C(N)N
InChI:   InChI=1/C10H21N5O2/c1-3-13-9(17)8(15-7(2)16)5-4-6-14-10(11)12/h8H,3-6H2,1-2H3,(H,13,17)(H,15,16)(H4,11,12,14)/t8-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=11.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.311 g/mol  logS: -0.99433  SlogP: -1.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737165  Sterimol/B1: 2.34259  Sterimol/B2: 3.13234  Sterimol/B3: 3.34713
  Sterimol/B4: 7.87287  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 516.044  Positive charged surface: 395.304  Negative charged surface: 120.74  Volume: 241.625
  Hydrophobic surface: 275.533  Hydrophilic surface: 240.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03417777
PUBCHEM-ZINC05852757