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


PUBCHEM-ZINC00095702

 MMsINC code: MMs02632439
Type: Neutral
Formula: C17H18N4O2
SMILES:   O(C(=O)N(C)C)c1nc2n(nc(c2c(c1)C)-c1ccccc1)C
InChI:   InChI=1/C17H18N4O2/c1-11-10-13(23-17(22)20(2)3)18-16-14(11)15(19-21(16)4)12-8-6-5-7-9-12/h5-10H,1-4H3

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)=95.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -4.80228  SlogP: 3.36332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253406  Sterimol/B1: 2.37799  Sterimol/B2: 2.71156  Sterimol/B3: 3.10677
  Sterimol/B4: 8.00384  Sterimol/L: 17.2202 
 
 Surface and Volume Properties
  Accessible surface: 564.876  Positive charged surface: 419.303  Negative charged surface: 140.696  Volume: 300.25
  Hydrophobic surface: 504.074  Hydrophilic surface: 60.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.