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CHEMBLOCK-ZINC00051053

 MMsINC code: MMs00489050
Type: Neutral
Formula: C11H16N4
SMILES:   n1n(CC2CCCCC2)c(N)c(c1)C#N
InChI:   InChI=1/C11H16N4/c12-6-10-7-14-15(11(10)13)8-9-4-2-1-3-5-9/h7,9H,1-5,8,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -2.27237  SlogP: 2.18368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141743  Sterimol/B1: 2.27203  Sterimol/B2: 2.67336  Sterimol/B3: 4.38291
  Sterimol/B4: 5.20587  Sterimol/L: 13.1209 
 
 Surface and Volume Properties
  Accessible surface: 421.96  Positive charged surface: 308.474  Negative charged surface: 113.486  Volume: 211.625
  Hydrophobic surface: 287.487  Hydrophilic surface: 134.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.