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


PUBCHEM-ZINC06020113

 MMsINC code: MMs03495237
Type: Ionized
Formula: C9H14ClN4O5-
SMILES:   ClCCN(N=O)C(=O)NC(C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C9H15ClN4O5/c1-5(7(15)11-6(2)8(16)17)12-9(18)14(13-19)4-3-10/h5-6H,3-4H2,1-2H3,(H,11,15)(H,12,18)(H,16,17)/p-1/t5-,6-/m0/s1

Download   format file 
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)=27.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.687 g/mol  logS: -1.88624  SlogP: -1.4387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684041  Sterimol/B1: 2.08837  Sterimol/B2: 3.31418  Sterimol/B3: 4.02888
  Sterimol/B4: 6.18009  Sterimol/L: 16.8333 
 
 Surface and Volume Properties
  Accessible surface: 512.947  Positive charged surface: 245.464  Negative charged surface: 267.482  Volume: 244.125
  Hydrophobic surface: 252.206  Hydrophilic surface: 260.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs03495236
PUBCHEM-ZINC06020113