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PUBCHEM-ZINC00340516

 MMsINC code: MMs02659072
Type: Neutral
Formula: C11H17N7
SMILES:   n1n(c(cc1C)C)-c1nnc(nn1)NC(C)(C)C
InChI:   InChI=1/C11H17N7/c1-7-6-8(2)18(17-7)10-15-13-9(14-16-10)12-11(3,4)5/h6H,1-5H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.306 g/mol  logS: -2.56454  SlogP: 1.27954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436943  Sterimol/B1: 2.62172  Sterimol/B2: 3.6234  Sterimol/B3: 3.6252
  Sterimol/B4: 5.77282  Sterimol/L: 15.6089 
 
 Surface and Volume Properties
  Accessible surface: 488.491  Positive charged surface: 306.318  Negative charged surface: 182.173  Volume: 243.125
  Hydrophobic surface: 325.445  Hydrophilic surface: 163.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.