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


CHEMBRIDGE-ZINC00066340

 MMsINC code: MMs00585637
Type: Neutral
Formula: C19H17N5O2
SMILES:   O(C(=O)C=1C(n2nc(nc2NC=1C)-c1ccccc1)c1cccnc1)C
InChI:   InChI=1/C19H17N5O2/c1-12-15(18(25)26-2)16(14-9-6-10-20-11-14)24-19(21-12)22-17(23-24)13-7-4-3-5-8-13/h3-11,16H,1-2H3,(H,21,22,23)/t16-/m1/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)=79.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -4.61634  SlogP: 2.8975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786787  Sterimol/B1: 2.13498  Sterimol/B2: 3.72072  Sterimol/B3: 4.30123
  Sterimol/B4: 9.19533  Sterimol/L: 17.0279 
 
 Surface and Volume Properties
  Accessible surface: 598.406  Positive charged surface: 390.541  Negative charged surface: 207.864  Volume: 325.875
  Hydrophobic surface: 491.208  Hydrophilic surface: 107.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.