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


NCID-ZINC04878516

 MMsINC code: MMs02411628
Type: Neutral
Formula: C15H17N3O2
SMILES:   O=C1NC(=NC(C=O)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C15H17N3O2/c16-15-17-13(10-19)12(14(20)18-15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,16,17,18,20)

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)=9.98928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -4.00993  SlogP: 1.29687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332475  Sterimol/B1: 2.94526  Sterimol/B2: 3.4503  Sterimol/B3: 4.11657
  Sterimol/B4: 5.13732  Sterimol/L: 17.1687 
 
 Surface and Volume Properties
  Accessible surface: 524.663  Positive charged surface: 329.63  Negative charged surface: 195.034  Volume: 266.5
  Hydrophobic surface: 306.711  Hydrophilic surface: 217.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.