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


PUBCHEM-ZINC06487399

 MMsINC code: MMs03762235
Type: Neutral
Formula: C9H17N5O3
SMILES:   O=C1NC(NC2=NCC(NC12)C(O)C(O)C)N
InChI:   InChI=1/C9H17N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-6,9,12,15-16H,2,10H2,1H3,(H,11,13)(H,14,17)/t3-,4+,5-,6-,9-/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)=56.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.267 g/mol  logS: 0.85495  SlogP: -3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235119  Sterimol/B1: 1.969  Sterimol/B2: 3.47233  Sterimol/B3: 4.52858
  Sterimol/B4: 6.48405  Sterimol/L: 11.5629 
 
 Surface and Volume Properties
  Accessible surface: 412.465  Positive charged surface: 308  Negative charged surface: 104.465  Volume: 213.75
  Hydrophobic surface: 156.203  Hydrophilic surface: 256.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.