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


NCID-ZINC03872216

 MMsINC code: MMs02381458
Type: Neutral
Formula: C11H11N5O2
SMILES:   O=C/1N=C(N\C\1=C\1/CCNC(=O)c2[nH]ccc/12)N
InChI:   InChI=1/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-

Download   format file 
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)=29.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -1.46313  SlogP: -0.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179249  Sterimol/B1: 2.36386  Sterimol/B2: 3.25764  Sterimol/B3: 5.6208
  Sterimol/B4: 6.4585  Sterimol/L: 11.1556 
 
 Surface and Volume Properties
  Accessible surface: 427.433  Positive charged surface: 280.852  Negative charged surface: 146.581  Volume: 211.625
  Hydrophobic surface: 136.545  Hydrophilic surface: 290.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.