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


IBS-ZINC05265750

 MMsINC code: MMs01935451
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(C)c1ccc(-n2c3ncnc(NCCO)c3c(C)c2C)cc1
InChI:   InChI=1/C17H20N4O2/c1-11-12(2)21(13-4-6-14(23-3)7-5-13)17-15(11)16(18-8-9-22)19-10-20-17/h4-7,10,22H,8-9H2,1-3H3,(H,18,19,20)

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)=94.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.96199  SlogP: 2.45014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440436  Sterimol/B1: 2.60254  Sterimol/B2: 3.31457  Sterimol/B3: 3.46542
  Sterimol/B4: 7.76178  Sterimol/L: 18.2081 
 
 Surface and Volume Properties
  Accessible surface: 575.876  Positive charged surface: 431.26  Negative charged surface: 138.81  Volume: 305.375
  Hydrophobic surface: 445.778  Hydrophilic surface: 130.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.