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


IBS-ZINC02437813

 MMsINC code: MMs01864206
Type: Neutral
Formula: C7H10N4O3
SMILES:   O=C1N=C(N)C=CN1CC(N)C(O)=O
InChI:   InChI=1/C7H10N4O3/c8-4(6(12)13)3-11-2-1-5(9)10-7(11)14/h1-2,4H,3,8H2,(H,12,13)(H2,9,10,14)/t4-/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)=20.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.182 g/mol  logS: -0.19502  SlogP: -1.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733207  Sterimol/B1: 2.42254  Sterimol/B2: 2.67747  Sterimol/B3: 3.51214
  Sterimol/B4: 5.08798  Sterimol/L: 12.5857 
 
 Surface and Volume Properties
  Accessible surface: 371.564  Positive charged surface: 238.069  Negative charged surface: 133.494  Volume: 170.25
  Hydrophobic surface: 102.975  Hydrophilic surface: 268.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.