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


CHEMDIV-ZINC00339861

 MMsINC code: MMs00849519
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2N(C)C(=O)NC2N1CC)CC
InChI:   InChI=1/C9H16N4O2/c1-4-12-6-7(11(3)8(14)10-6)13(5-2)9(12)15/h6-7H,4-5H2,1-3H3,(H,10,14)/t6-,7+/m1/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)=-13.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.01371  SlogP: 0.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132839  Sterimol/B1: 2.8267  Sterimol/B2: 3.63991  Sterimol/B3: 4.10047
  Sterimol/B4: 6.07426  Sterimol/L: 11.1328 
 
 Surface and Volume Properties
  Accessible surface: 409.952  Positive charged surface: 306.818  Negative charged surface: 103.134  Volume: 202.125
  Hydrophobic surface: 260.171  Hydrophilic surface: 149.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.