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


NCID-ZINC05883800

 MMsINC code: MMs02509558
Type: Neutral
Formula: C11H16N4O3
SMILES:   O1C(CCC1n1c2N=CN(C)C(O)c2nc1)CO
InChI:   InChI=1/C11H16N4O3/c1-14-5-13-10-9(11(14)17)12-6-15(10)8-3-2-7(4-16)18-8/h5-8,11,16-17H,2-4H2,1H3/t7-,8+,11+/m1/s1

Download   format file 
Drug Similarity  |  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)=47.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.60824  SlogP: 0.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799177  Sterimol/B1: 2.33433  Sterimol/B2: 3.5936  Sterimol/B3: 4.07076
  Sterimol/B4: 4.73717  Sterimol/L: 14.5655 
 
 Surface and Volume Properties
  Accessible surface: 476.097  Positive charged surface: 380.728  Negative charged surface: 95.3688  Volume: 231.25
  Hydrophobic surface: 314.805  Hydrophilic surface: 161.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.