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


NCID-ZINC05012689

 MMsINC code: MMs02428105
Type: Neutral
Formula: C10H14N6O3
SMILES:   OC1CC(n2nnc3c2N=C(NC3=O)N)CC1CO
InChI:   InChI=1/C10H14N6O3/c11-10-12-8-7(9(19)13-10)14-15-16(8)5-1-4(3-17)6(18)2-5/h4-6,17-18H,1-3H2,(H3,11,12,13,19)/t4-,5+,6+/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)=26.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.261 g/mol  logS: -0.67678  SlogP: -1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10668  Sterimol/B1: 2.72727  Sterimol/B2: 3.87153  Sterimol/B3: 4.57744
  Sterimol/B4: 5.00565  Sterimol/L: 14.2254 
 
 Surface and Volume Properties
  Accessible surface: 467.653  Positive charged surface: 319.849  Negative charged surface: 147.805  Volume: 225.625
  Hydrophobic surface: 169.117  Hydrophilic surface: 298.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.