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


PUBCHEM-ZINC06131251

 MMsINC code: MMs03551784
Type: Neutral
Formula: C21H21N5O2
SMILES:   OC(=O)c1ccccc1C(N\C(=N/c1nc(c2cc(C)c(cc2n1)C)C)\N)=C
InChI:   InChI=1/C21H21N5O2/c1-11-9-17-14(4)24-21(25-18(17)10-12(11)2)26-20(22)23-13(3)15-7-5-6-8-16(15)19(27)28/h5-10H,3H2,1-2,4H3,(H,27,28)(H3,22,23,24,25,26)

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)=98.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -6.54054  SlogP: 3.45996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292624  Sterimol/B1: 3.18742  Sterimol/B2: 3.56302  Sterimol/B3: 3.75448
  Sterimol/B4: 7.6209  Sterimol/L: 17.1962 
 
 Surface and Volume Properties
  Accessible surface: 604.352  Positive charged surface: 369.03  Negative charged surface: 230.788  Volume: 356.75
  Hydrophobic surface: 396.523  Hydrophilic surface: 207.829
 
 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


MMs03551785
PUBCHEM-ZINC06131251