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


PUBCHEM-ZINC00901992

 MMsINC code: MMs02742322
Type: Neutral
Formula: C9H13N5O3
SMILES:   O=C1NC(=NC=2NCC(NC1=2)C(=O)C(O)C)N
InChI:   InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/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)=62.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -1.17286  SlogP: -2.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135306  Sterimol/B1: 2.5351  Sterimol/B2: 3.60613  Sterimol/B3: 4.36719
  Sterimol/B4: 5.56359  Sterimol/L: 12.6961 
 
 Surface and Volume Properties
  Accessible surface: 418.134  Positive charged surface: 301.117  Negative charged surface: 117.017  Volume: 203.25
  Hydrophobic surface: 100.945  Hydrophilic surface: 317.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.