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IFLAB-ZINC05250384

 MMsINC code: MMs02082015
Type: Neutral
Formula: C8H12N6
SMILES:   n1cnc2n(nnc2c1N(C)C)CC
InChI:   InChI=1/C8H12N6/c1-4-14-8-6(11-12-14)7(13(2)3)9-5-10-8/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.28391  SlogP: 0.5736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586675  Sterimol/B1: 2.21726  Sterimol/B2: 3.54742  Sterimol/B3: 3.84098
  Sterimol/B4: 4.69213  Sterimol/L: 12.7744 
 
 Surface and Volume Properties
  Accessible surface: 393.935  Positive charged surface: 315.246  Negative charged surface: 78.6889  Volume: 184.375
  Hydrophobic surface: 266.941  Hydrophilic surface: 126.994
 
 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.