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IFLAB-ZINC04941818

 MMsINC code: MMs02068971
Type: Neutral
Formula: C11H16N6
SMILES:   n1cnc2n(nnc2c1N1CCCCCC1)C
InChI:   InChI=1/C11H16N6/c1-16-10-9(14-15-16)11(13-8-12-10)17-6-4-2-3-5-7-17/h8H,2-7H2,1H3

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Potential Energy
Epot(MMFF94)=99.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -1.91262  SlogP: 1.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588904  Sterimol/B1: 2.96575  Sterimol/B2: 3.27088  Sterimol/B3: 3.41838
  Sterimol/B4: 5.71524  Sterimol/L: 13.4398 
 
 Surface and Volume Properties
  Accessible surface: 435.271  Positive charged surface: 347.451  Negative charged surface: 87.8204  Volume: 222.625
  Hydrophobic surface: 323.512  Hydrophilic surface: 111.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.