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


NCID-ZINC01618470

 MMsINC code: MMs02267287
Type: Neutral
Formula: C7H11N5O2
SMILES:   O=C1NC(=NC=2NCC(NC1=2)CO)N
InChI:   InChI=1/C7H11N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h3,10,13H,1-2H2,(H4,8,9,11,12,14)/t3-/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)=36.2208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.198 g/mol  logS: -0.5143  SlogP: -2.8463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14768  Sterimol/B1: 2.43193  Sterimol/B2: 2.55646  Sterimol/B3: 4.28963
  Sterimol/B4: 5.7638  Sterimol/L: 10.791 
 
 Surface and Volume Properties
  Accessible surface: 371.898  Positive charged surface: 296.431  Negative charged surface: 75.467  Volume: 168.75
  Hydrophobic surface: 95.8359  Hydrophilic surface: 276.0621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.