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


SIAL-ZINC04552317

 MMsINC code: MMs03922544
Type: Neutral
Formula: C12H20N4O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)C(CC)C
InChI:   InChI=1/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10+/m1/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)=59.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -1.28279  SlogP: -0.10503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089942  Sterimol/B1: 2.33072  Sterimol/B2: 2.7253  Sterimol/B3: 4.1992
  Sterimol/B4: 7.54455  Sterimol/L: 14.0492 
 
 Surface and Volume Properties
  Accessible surface: 508.64  Positive charged surface: 362.204  Negative charged surface: 146.437  Volume: 257.25
  Hydrophobic surface: 254.593  Hydrophilic surface: 254.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.