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


CHEMDIV-ZINC00098077

 MMsINC code: MMs00832513
Type: Neutral
Formula: C14H15N5O2
SMILES:   O(CC)c1nc(nc2c1cc(cc2)C)Nc1[nH]c(O)cn1
InChI:   InChI=1/C14H15N5O2/c1-3-21-12-9-6-8(2)4-5-10(9)16-14(18-12)19-13-15-7-11(20)17-13/h4-7,20H,3H2,1-2H3,(H2,15,16,17,18,19)

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)=22.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.307 g/mol  logS: -4.67452  SlogP: 2.50922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128121  Sterimol/B1: 1.969  Sterimol/B2: 2.37932  Sterimol/B3: 2.42022
  Sterimol/B4: 8.59688  Sterimol/L: 15.2347 
 
 Surface and Volume Properties
  Accessible surface: 515.379  Positive charged surface: 343.862  Negative charged surface: 166.109  Volume: 263.875
  Hydrophobic surface: 338.11  Hydrophilic surface: 177.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.