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


PUBCHEM-ZINC03937761

 MMsINC code: MMs03084873
Type: Neutral
Formula: C14H17N5O2
SMILES:   O(CC1CC1)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C14H17N5O2/c15-14-17-12-11(13(18-14)21-6-8-1-2-8)16-7-19(12)4-9-3-10(9)5-20/h4,7-8,10,20H,1-3,5-6H2,(H2,15,17,18)/b9-4-/t10-/m1/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)=56.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.323 g/mol  logS: -2.54578  SlogP: 1.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290839  Sterimol/B1: 2.90734  Sterimol/B2: 3.21937  Sterimol/B3: 4.05825
  Sterimol/B4: 6.73114  Sterimol/L: 16.119 
 
 Surface and Volume Properties
  Accessible surface: 560.524  Positive charged surface: 398.444  Negative charged surface: 162.079  Volume: 274
  Hydrophobic surface: 312.905  Hydrophilic surface: 247.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.