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IFLAB-ZINC02719614

 MMsINC code: MMs02001381
Type: Neutral
Formula: C17H27N5
SMILES:   [nH]1c2ncnc(NC3CCCCCCCCCCC3)c2nc1
InChI:   InChI=1/C17H27N5/c1-2-4-6-8-10-14(11-9-7-5-3-1)22-17-15-16(19-12-18-15)20-13-21-17/h12-14H,1-11H2,(H2,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.438 g/mol  logS: -6.14212  SlogP: 4.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420179  Sterimol/B1: 2.55428  Sterimol/B2: 5.04276  Sterimol/B3: 5.04866
  Sterimol/B4: 7.62195  Sterimol/L: 12.12 
 
 Surface and Volume Properties
  Accessible surface: 524.26  Positive charged surface: 426.389  Negative charged surface: 97.8714  Volume: 311.125
  Hydrophobic surface: 427.655  Hydrophilic surface: 96.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.