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


NCID-ZINC04963206

 MMsINC code: MMs02419867
Type: Neutral
Formula: C12H21N3O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CCNC
InChI:   InChI=1/C12H21N3O5/c1-13-3-2-7-4-15(6-14-7)12-11(19)10(18)9(17)8(5-16)20-12/h4,6,8-13,16-19H,2-3,5H2,1H3/t8-,9+,10+,11-,12+/m0/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)=91.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.316 g/mol  logS: 0.79995  SlogP: -2.28713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664923  Sterimol/B1: 3.24813  Sterimol/B2: 4.0772  Sterimol/B3: 4.80506
  Sterimol/B4: 5.40775  Sterimol/L: 15.3704 
 
 Surface and Volume Properties
  Accessible surface: 513.061  Positive charged surface: 429.383  Negative charged surface: 83.6782  Volume: 261.875
  Hydrophobic surface: 295.394  Hydrophilic surface: 217.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02419868
NCID-ZINC04963206