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


PUBCHEM-ZINC02042976

 MMsINC code: MMs02863868
Type: Neutral
Formula: C6H12N3O4P
SMILES:   P(OCC(N)Cc1[nH]cnc1)(O)(O)=O
InChI:   InChI=1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/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)=-48.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.153 g/mol  logS: 0.54655  SlogP: -1.68143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761507  Sterimol/B1: 2.53018  Sterimol/B2: 3.16394  Sterimol/B3: 3.27823
  Sterimol/B4: 4.43179  Sterimol/L: 13.6249 
 
 Surface and Volume Properties
  Accessible surface: 412.66  Positive charged surface: 286.885  Negative charged surface: 125.775  Volume: 182.125
  Hydrophobic surface: 168.361  Hydrophilic surface: 244.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02863869
PUBCHEM-ZINC02042976