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


MDPI-ZINC03852580

 MMsINC code: MMs02183967
Type: Neutral
Formula: C10H15N7O
SMILES:   O=C(NCCN)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H15N7O/c11-2-3-13-7(18)1-4-17-6-16-8-9(12)14-5-15-10(8)17/h5-6H,1-4,11H2,(H,13,18)(H2,12,14,15)

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)=24.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.278 g/mol  logS: -1.14394  SlogP: -0.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458634  Sterimol/B1: 2.51112  Sterimol/B2: 2.77693  Sterimol/B3: 3.75404
  Sterimol/B4: 6.69698  Sterimol/L: 16.803 
 
 Surface and Volume Properties
  Accessible surface: 491.42  Positive charged surface: 401.118  Negative charged surface: 90.3023  Volume: 230.25
  Hydrophobic surface: 219.972  Hydrophilic surface: 271.448
 
 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


MMs02183968
MDPI-ZINC03852580