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


NCID-ZINC06041602

 MMsINC code: MMs02519798
Type: Neutral
Formula: C10H15N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1N=CC(=NC1=O)NCC(=O)N
InChI:   InChI=1/C10H15N5O6/c11-5(17)1-12-6-2-13-15(10(20)14-6)9-8(19)7(18)4(3-16)21-9/h2,4,7-9,16,18-19H,1,3H2,(H2,11,17)(H,12,14,20)/t4-,7+,8-,9+/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)=112.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.259 g/mol  logS: -0.21165  SlogP: -3.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806782  Sterimol/B1: 2.4951  Sterimol/B2: 4.24621  Sterimol/B3: 4.79878
  Sterimol/B4: 5.35765  Sterimol/L: 15.5867 
 
 Surface and Volume Properties
  Accessible surface: 506.871  Positive charged surface: 373.769  Negative charged surface: 133.102  Volume: 243.25
  Hydrophobic surface: 144.643  Hydrophilic surface: 362.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.