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


PUBCHEM-ZINC04468785

 MMsINC code: MMs03123283
Type: Neutral
Formula: C15H13N5O2
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CCC#N
InChI:   InChI=1/C15H13N5O2/c1-8-6-10-11(7-9(8)2)20(5-3-4-16)13-12(17-10)14(21)19-15(22)18-13/h6-7H,3,5H2,1-2H3,(H,19,21,22)

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)=54.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -4.15204  SlogP: 1.75792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384913  Sterimol/B1: 2.65895  Sterimol/B2: 2.8085  Sterimol/B3: 3.93301
  Sterimol/B4: 8.81376  Sterimol/L: 13.604 
 
 Surface and Volume Properties
  Accessible surface: 502.457  Positive charged surface: 291.298  Negative charged surface: 211.159  Volume: 265.75
  Hydrophobic surface: 252.039  Hydrophilic surface: 250.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.