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


CHEMDIV-ZINC02917320

 MMsINC code: MMs00890782
Type: Neutral
Formula: C20H17FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1n(c2N=C3N(C=CC=C3C)C(=O)c2c1)C
InChI:   InChI=1/C20H17FN4O2/c1-12-4-3-9-25-17(12)23-18-15(20(25)27)10-16(24(18)2)19(26)22-11-13-5-7-14(21)8-6-13/h3-10H,11H2,1-2H3,(H,22,26)

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)=53.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.38 g/mol  logS: -4.04006  SlogP: 3.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303566  Sterimol/B1: 3.58892  Sterimol/B2: 3.6918  Sterimol/B3: 3.73258
  Sterimol/B4: 6.39507  Sterimol/L: 18.3181 
 
 Surface and Volume Properties
  Accessible surface: 613.49  Positive charged surface: 348.231  Negative charged surface: 265.259  Volume: 334.375
  Hydrophobic surface: 518.112  Hydrophilic surface: 95.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.