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


PUBCHEM-ZINC02199067

 MMsINC code: MMs02884098
Type: Neutral
Formula: C17H20FN5O
SMILES:   Fc1cc2c3N=CN(CCN4CCNCC4)C(=O)c3n(c2cc1)C
InChI:   InChI=1/C17H20FN5O/c1-21-14-3-2-12(18)10-13(14)15-16(21)17(24)23(11-20-15)9-8-22-6-4-19-5-7-22/h2-3,10-11,19H,4-9H2,1H3

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)=59.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.379 g/mol  logS: -2.42722  SlogP: 1.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393224  Sterimol/B1: 1.99279  Sterimol/B2: 2.57441  Sterimol/B3: 4.067
  Sterimol/B4: 7.01884  Sterimol/L: 17.9023 
 
 Surface and Volume Properties
  Accessible surface: 569.793  Positive charged surface: 423.722  Negative charged surface: 140.511  Volume: 309.625
  Hydrophobic surface: 471.327  Hydrophilic surface: 98.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02884099
PUBCHEM-ZINC02199067