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


PUBCHEM-ZINC05932722

 MMsINC code: MMs03450643
Type: Neutral
Formula: C12H15N5O3
SMILES:   O1C(CCC1n1cc(c2c1ncnc2N)C(=O)N)CO
InChI:   InChI=1/C12H15N5O3/c13-10-9-7(11(14)19)3-17(12(9)16-5-15-10)8-2-1-6(4-18)20-8/h3,5-6,8,18H,1-2,4H2,(H2,14,19)(H2,13,15,16)/t6-,8+/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)=34.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -2.36618  SlogP: -0.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650308  Sterimol/B1: 3.24871  Sterimol/B2: 3.31838  Sterimol/B3: 4.78287
  Sterimol/B4: 6.20884  Sterimol/L: 13.5785 
 
 Surface and Volume Properties
  Accessible surface: 485.421  Positive charged surface: 358.762  Negative charged surface: 121.447  Volume: 245.25
  Hydrophobic surface: 198.091  Hydrophilic surface: 287.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.