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


CHEMDIV-ZINC04117744

 MMsINC code: MMs00927727
Type: Ionized
Formula: C14H20N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N(CC)CC)c2nc1
InChI:   InChI=1/C14H20N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-21H,3-5H2,1-2H3/q-1/t8-,10+,11+,14-/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)=63.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -1.89515  SlogP: -0.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694683  Sterimol/B1: 2.57566  Sterimol/B2: 3.12658  Sterimol/B3: 4.18979
  Sterimol/B4: 7.43315  Sterimol/L: 15.4705 
 
 Surface and Volume Properties
  Accessible surface: 539.451  Positive charged surface: 407.329  Negative charged surface: 132.122  Volume: 293.5
  Hydrophobic surface: 317.037  Hydrophilic surface: 222.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00927726
CHEMDIV-ZINC04117744