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


NCID-ZINC03872287

 MMsINC code: MMs02381467
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(C)C(O)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6-,7+/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)=59.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.89674  SlogP: 0.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812324  Sterimol/B1: 2.70223  Sterimol/B2: 2.83049  Sterimol/B3: 3.82872
  Sterimol/B4: 5.23736  Sterimol/L: 12.8433 
 
 Surface and Volume Properties
  Accessible surface: 428.907  Positive charged surface: 330.939  Negative charged surface: 97.9676  Volume: 207.625
  Hydrophobic surface: 188.069  Hydrophilic surface: 240.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.