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


NCID-ZINC04802876

 MMsINC code: MMs02407748
Type: Neutral
Formula: C18H18N6O2
SMILES:   O=C(NNC=1CCC/C(=N/NC(=O)c2ccncc2)/C=1)c1ccncc1
InChI:   InChI=1/C18H18N6O2/c25-17(13-4-8-19-9-5-13)23-21-15-2-1-3-16(12-15)22-24-18(26)14-6-10-20-11-7-14/h4-12,21H,1-3H2,(H,23,25)(H,24,26)/b22-16+

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)=111.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.382 g/mol  logS: -1.87635  SlogP: 1.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00742963  Sterimol/B1: 2.94086  Sterimol/B2: 2.97985  Sterimol/B3: 4.71684
  Sterimol/B4: 6.42088  Sterimol/L: 19.6241 
 
 Surface and Volume Properties
  Accessible surface: 617.625  Positive charged surface: 406.448  Negative charged surface: 211.177  Volume: 328.625
  Hydrophobic surface: 460.375  Hydrophilic surface: 157.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.