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


CHEMDIV-ZINC03901901

 MMsINC code: MMs00918408
Type: Neutral
Formula: C10H13N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2NC1=O)N
InChI:   InChI=1/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4+,5-,8+/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)=51.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.243 g/mol  logS: -0.65535  SlogP: -3.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101913  Sterimol/B1: 3.08496  Sterimol/B2: 3.28721  Sterimol/B3: 3.66061
  Sterimol/B4: 7.20742  Sterimol/L: 12.2283 
 
 Surface and Volume Properties
  Accessible surface: 450.688  Positive charged surface: 326.695  Negative charged surface: 123.992  Volume: 235.875
  Hydrophobic surface: 102.581  Hydrophilic surface: 348.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.