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


NCID-ZINC04972518

 MMsINC code: MMs02421243
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(=CC(N1)NCCC(O)=O)C
InChI:   InChI=1/C8H13N3O3/c1-5-4-6(11-8(14)10-5)9-3-2-7(12)13/h4,6,9H,2-3H2,1H3,(H,12,13)(H2,10,11,14)/t6-/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)=-41.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: 0.14267  SlogP: -0.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512669  Sterimol/B1: 2.45391  Sterimol/B2: 2.94394  Sterimol/B3: 3.10011
  Sterimol/B4: 6.20776  Sterimol/L: 13.6933 
 
 Surface and Volume Properties
  Accessible surface: 410.606  Positive charged surface: 267.667  Negative charged surface: 142.939  Volume: 182.875
  Hydrophobic surface: 184.063  Hydrophilic surface: 226.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02421244
NCID-ZINC04972518