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PUBCHEM-ZINC05116815

 MMsINC code: MMs03204480
Type: Neutral
Formula: C7H9N5O2
SMILES:   O(CCO)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C7H9N5O2/c8-7-11-5-4(9-3-10-5)6(12-7)14-2-1-13/h3,13H,1-2H2,(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=12.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -1.95366  SlogP: -0.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290256  Sterimol/B1: 2.4856  Sterimol/B2: 2.53476  Sterimol/B3: 2.78393
  Sterimol/B4: 7.6194  Sterimol/L: 11.539 
 
 Surface and Volume Properties
  Accessible surface: 389.542  Positive charged surface: 321.205  Negative charged surface: 68.3371  Volume: 167.875
  Hydrophobic surface: 168.107  Hydrophilic surface: 221.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.