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


PUBCHEM-ZINC05823647

 MMsINC code: MMs03401749
Type: Neutral
Formula: C12H18N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](C)C)N(C1=2)C\C=C/C)C
InChI:   InChI=1/C12H17N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h5-6H,7H2,1-4H3,(H,14,18,19)/p+1/b6-5-

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)=20.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -1.57503  SlogP: -0.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864141  Sterimol/B1: 2.58614  Sterimol/B2: 2.86374  Sterimol/B3: 3.67275
  Sterimol/B4: 8.21529  Sterimol/L: 12.0459 
 
 Surface and Volume Properties
  Accessible surface: 468.819  Positive charged surface: 377.958  Negative charged surface: 90.8617  Volume: 250.625
  Hydrophobic surface: 305.834  Hydrophilic surface: 162.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.