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


NCID-ZINC05883157

 MMsINC code: MMs02509373
Type: Neutral
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(NC)=N
InChI:   InChI=1/C9H15N5O4/c1-11-7(10)8-12-3-14(13-8)9-6(17)5(16)4(2-15)18-9/h3-6,9,15-17H,2H2,1H3,(H2,10,11)/t4-,5+,6+,9-/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)=98.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.37931  SlogP: -2.47013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557107  Sterimol/B1: 3.38209  Sterimol/B2: 3.40587  Sterimol/B3: 3.59009
  Sterimol/B4: 4.15421  Sterimol/L: 14.9452 
 
 Surface and Volume Properties
  Accessible surface: 475.496  Positive charged surface: 390.488  Negative charged surface: 85.0082  Volume: 224.75
  Hydrophobic surface: 246.045  Hydrophilic surface: 229.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.