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PUBCHEM-ZINC06091511

 MMsINC code: MMs03537531
Type: Neutral
Formula: C7H8N4O3
SMILES:   O=C1N(C=Nc2n(ncc12)CO)CO
InChI:   InChI=1/C7H8N4O3/c12-3-10-2-8-6-5(7(10)14)1-9-11(6)4-13/h1-2,12-13H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.166 g/mol  logS: 0.37103  SlogP: -0.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409401  Sterimol/B1: 2.53673  Sterimol/B2: 2.71746  Sterimol/B3: 2.77514
  Sterimol/B4: 5.93608  Sterimol/L: 11.9948 
 
 Surface and Volume Properties
  Accessible surface: 373.599  Positive charged surface: 260.478  Negative charged surface: 113.121  Volume: 162.75
  Hydrophobic surface: 150.481  Hydrophilic surface: 223.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.