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CHEMBLOCK-ZINC01423848

 MMsINC code: MMs00519914
Type: Neutral
Formula: C11H17N5
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)C#C
InChI:   InChI=1/C11H17N5/c1-6-9-14-10(12-7(2)3)16-11(15-9)13-8(4)5/h1,7-8H,2-5H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-52.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -3.27947  SlogP: 1.49351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724506  Sterimol/B1: 2.19079  Sterimol/B2: 3.63805  Sterimol/B3: 4.57617
  Sterimol/B4: 6.73199  Sterimol/L: 14.1849 
 
 Surface and Volume Properties
  Accessible surface: 494.5  Positive charged surface: 318.901  Negative charged surface: 175.599  Volume: 234.75
  Hydrophobic surface: 327.709  Hydrophilic surface: 166.791
 
 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
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Ions/Tautomers related molecules: no related molecules available.