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


NCID-ZINC01720909

 MMsINC code: MMs02345810
Type: Ionized
Formula: C3H12N2O3P+
SMILES:   P(O)(O)(=O)C(N)CC[NH3+]
InChI:   InChI=1/C3H11N2O3P/c4-2-1-3(5)9(6,7)8/h3H,1-2,4-5H2,(H2,6,7,8)/p+1/t3-/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)=-25.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.114 g/mol  logS: 1.63815  SlogP: -2.9893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155228  Sterimol/B1: 3.04928  Sterimol/B2: 3.15116  Sterimol/B3: 3.46329
  Sterimol/B4: 4.50233  Sterimol/L: 9.89343 
 
 Surface and Volume Properties
  Accessible surface: 324.966  Positive charged surface: 242.457  Negative charged surface: 82.5095  Volume: 131.875
  Hydrophobic surface: 69.6384  Hydrophilic surface: 255.3276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02345809
NCID-ZINC01720909