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


PUBCHEM-ZINC01442671

 MMsINC code: MMs02806056
Type: Neutral
Formula: C18H17N5O2
SMILES:   O(CC(O)Cn1c2ncnc(N)c2nc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H17N5O2/c19-17-16-18(21-10-20-17)23(11-22-16)8-14(24)9-25-15-6-5-12-3-1-2-4-13(12)7-15/h1-7,10-11,14,24H,8-9H2,(H2,19,20,21)/t14-/m0/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)=83.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -4.91815  SlogP: 2.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447704  Sterimol/B1: 3.96609  Sterimol/B2: 4.04744  Sterimol/B3: 4.05934
  Sterimol/B4: 4.37434  Sterimol/L: 19.8452 
 
 Surface and Volume Properties
  Accessible surface: 600.408  Positive charged surface: 401.75  Negative charged surface: 187.587  Volume: 313.5
  Hydrophobic surface: 408.193  Hydrophilic surface: 192.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.