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


PUBCHEM-ZINC03792209

 MMsINC code: MMs03076302
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(CCC1n1ncc2c1ncnc2N)CO
InChI:   InChI=1/C10H13N5O2/c11-9-7-3-14-15(10(7)13-5-12-9)8-2-1-6(4-16)17-8/h3,5-6,8,16H,1-2,4H2,(H2,11,12,13)/t6-,8+/m0/s1

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)=50.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.63432  SlogP: 0.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876749  Sterimol/B1: 2.4494  Sterimol/B2: 3.02772  Sterimol/B3: 4.06887
  Sterimol/B4: 5.93556  Sterimol/L: 13.6162 
 
 Surface and Volume Properties
  Accessible surface: 445.005  Positive charged surface: 347.366  Negative charged surface: 91.8027  Volume: 209.5
  Hydrophobic surface: 235.606  Hydrophilic surface: 209.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.