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


PUBCHEM-ZINC03590982

 MMsINC code: MMs03018019
Type: Ionized
Formula: C10H15N6O2+
SMILES:   O1C(C[NH3+])C(O)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H14N6O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/p+1/t5-,6+,7+/m1/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)=33.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.27 g/mol  logS: -1.2365  SlogP: -1.6057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866801  Sterimol/B1: 2.39494  Sterimol/B2: 2.61301  Sterimol/B3: 4.2091
  Sterimol/B4: 5.17481  Sterimol/L: 13.4056 
 
 Surface and Volume Properties
  Accessible surface: 450.636  Positive charged surface: 372.842  Negative charged surface: 77.7946  Volume: 224
  Hydrophobic surface: 164.901  Hydrophilic surface: 285.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03018018
PUBCHEM-ZINC03590982