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


PUBCHEM-ZINC06452708

 MMsINC code: MMs03741405
Type: Neutral
Formula: C16H20N4O4
SMILES:   OC1CC2N(C1)C(=O)C1N(CCC1NC(=O)c1n(ccc1)C)C2=O
InChI:   InChI=1/C16H20N4O4/c1-18-5-2-3-11(18)14(22)17-10-4-6-19-13(10)16(24)20-8-9(21)7-12(20)15(19)23/h2-3,5,9-10,12-13,21H,4,6-8H2,1H3,(H,17,22)/t9-,10+,12-,13+/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)=116.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -0.80184  SlogP: -0.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967245  Sterimol/B1: 2.05461  Sterimol/B2: 3.92288  Sterimol/B3: 5.86268
  Sterimol/B4: 6.0281  Sterimol/L: 15.7333 
 
 Surface and Volume Properties
  Accessible surface: 561.634  Positive charged surface: 396.43  Negative charged surface: 165.205  Volume: 302.5
  Hydrophobic surface: 389.612  Hydrophilic surface: 172.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.