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


NCID-ZINC01628313

 MMsINC code: MMs02274145
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2ncn(c2c1NCCC)C
InChI:   InChI=1/C9H13N5/c1-3-4-10-8-7-9(12-5-11-8)13-6-14(7)2/h5-6H,3-4H2,1-2H3,(H,10,11,12)

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)=0.911029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.00265  SlogP: 1.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303344  Sterimol/B1: 2.42158  Sterimol/B2: 2.56881  Sterimol/B3: 4.34197
  Sterimol/B4: 5.63717  Sterimol/L: 12.5018 
 
 Surface and Volume Properties
  Accessible surface: 406.712  Positive charged surface: 326.297  Negative charged surface: 80.4153  Volume: 192
  Hydrophobic surface: 273.606  Hydrophilic surface: 133.106
 
 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


MMs02274146
NCID-ZINC01628313