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


NCID-ZINC04964058

 MMsINC code: MMs02420726
Type: Neutral
Formula: C7H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)N
InChI:   InChI=1/C7H12N4O4/c8-7-9-2-11(10-7)6-5(14)4(13)3(1-12)15-6/h2-6,12-14H,1H2,(H2,8,10)/t3-,4+,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)=53.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: 0.2354  SlogP: -2.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233847  Sterimol/B1: 2.39284  Sterimol/B2: 3.44662  Sterimol/B3: 4.77053
  Sterimol/B4: 5.03557  Sterimol/L: 10.7819 
 
 Surface and Volume Properties
  Accessible surface: 402.961  Positive charged surface: 318.062  Negative charged surface: 84.8992  Volume: 181.25
  Hydrophobic surface: 146.053  Hydrophilic surface: 256.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.