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


IBS-ZINC00077271

 MMsINC code: MMs01729475
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C1NC2N(C(C)(C)C)C(=O)NC2N1C(C)(C)C
InChI:   InChI=1/C12H22N4O2/c1-11(2,3)15-7-8(14-9(15)17)16(10(18)13-7)12(4,5)6/h7-8H,1-6H3,(H,13,18)(H,14,17)/t7-,8-/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)=30.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -1.42854  SlogP: 1.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146395  Sterimol/B1: 2.44672  Sterimol/B2: 2.81566  Sterimol/B3: 4.33823
  Sterimol/B4: 5.42164  Sterimol/L: 12.5327 
 
 Surface and Volume Properties
  Accessible surface: 447.088  Positive charged surface: 306.275  Negative charged surface: 140.814  Volume: 249.625
  Hydrophobic surface: 257.857  Hydrophilic surface: 189.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.