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


ASINEX-ZINC02505749

 MMsINC code: MMs00274034
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(C(O)=O)C
InChI:   InChI=1/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)/t2-,3+,4+/m1/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)=34.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: 0.10568  SlogP: -1.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202922  Sterimol/B1: 2.41036  Sterimol/B2: 3.6246  Sterimol/B3: 4.24088
  Sterimol/B4: 5.00599  Sterimol/L: 10.9734 
 
 Surface and Volume Properties
  Accessible surface: 373.517  Positive charged surface: 242.624  Negative charged surface: 130.893  Volume: 171.5
  Hydrophobic surface: 84.7363  Hydrophilic surface: 288.7807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00274035
ASINEX-ZINC02505749