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NCID-ZINC04430871

 MMsINC code: MMs02388679
Type: Neutral
Formula: C8H11N5O
SMILES:   O(CCCC)c1ncnc2n[nH]nc12
InChI:   InChI=1/C8H11N5O/c1-2-3-4-14-8-6-7(9-5-10-8)12-13-11-6/h5H,2-4H2,1H3,(H,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -2.22986  SlogP: 0.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229299  Sterimol/B1: 2.37625  Sterimol/B2: 2.37644  Sterimol/B3: 3.52078
  Sterimol/B4: 5.2305  Sterimol/L: 13.8174 
 
 Surface and Volume Properties
  Accessible surface: 402.696  Positive charged surface: 292.855  Negative charged surface: 109.842  Volume: 177
  Hydrophobic surface: 187.893  Hydrophilic surface: 214.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.