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


NCID-ZINC01595639

 MMsINC code: MMs02249912
Type: Tautomer
Formula: C11H13N5
SMILES:   n1cnc2c(cccc2)c1NC(N(C)C)=N
InChI:   InChI=1/C11H13N5/c1-16(2)11(12)15-10-8-5-3-4-6-9(8)13-7-14-10/h3-7H,1-2H3,(H2,12,13,14,15)

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)=31.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.58376  SlogP: 1.53807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110802  Sterimol/B1: 2.51273  Sterimol/B2: 2.51422  Sterimol/B3: 4.8174
  Sterimol/B4: 4.87614  Sterimol/L: 13.3525 
 
 Surface and Volume Properties
  Accessible surface: 425.446  Positive charged surface: 312.914  Negative charged surface: 106.997  Volume: 211.625
  Hydrophobic surface: 315.756  Hydrophilic surface: 109.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02249911
NCID-ZINC01595639