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


NCID-ZINC04367081

 MMsINC code: MMs02384440
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C(O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3,(H2,12,13,14)/t4-,6-,7+,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)=93.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.28989  SlogP: -1.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113736  Sterimol/B1: 2.42299  Sterimol/B2: 2.76275  Sterimol/B3: 4.70621
  Sterimol/B4: 5.73399  Sterimol/L: 13.8757 
 
 Surface and Volume Properties
  Accessible surface: 463.206  Positive charged surface: 355.3  Negative charged surface: 107.906  Volume: 238.5
  Hydrophobic surface: 174.819  Hydrophilic surface: 288.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.