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


PUBCHEM-ZINC00213807

 MMsINC code: MMs02640393
Type: Neutral
Formula: C9H13N5O
SMILES:   O(CC(Nc1ncnc2[nH]cnc12)C)C
InChI:   InChI=1/C9H13N5O/c1-6(3-15-2)14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,3H2,1-2H3,(H2,10,11,12,13,14)/t6-/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)=41.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -2.04951  SlogP: 0.7997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619868  Sterimol/B1: 2.21856  Sterimol/B2: 3.04452  Sterimol/B3: 4.21777
  Sterimol/B4: 6.25256  Sterimol/L: 13.0587 
 
 Surface and Volume Properties
  Accessible surface: 427.598  Positive charged surface: 370.846  Negative charged surface: 56.7523  Volume: 197.5
  Hydrophobic surface: 281.887  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.