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


PUBCHEM-ZINC02040854

 MMsINC code: MMs02862906
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(=O)C(NC(=O)CCN)Cc1[nH]cnc1
InChI:   InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/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)=22.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: 0.08126  SlogP: -1.12963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104688  Sterimol/B1: 2.34739  Sterimol/B2: 3.18147  Sterimol/B3: 4.06488
  Sterimol/B4: 7.52522  Sterimol/L: 12.0811 
 
 Surface and Volume Properties
  Accessible surface: 444.639  Positive charged surface: 336.864  Negative charged surface: 107.775  Volume: 205.875
  Hydrophobic surface: 211.068  Hydrophilic surface: 233.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02862907
PUBCHEM-ZINC02040854