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IFLAB-ZINC05250375

 MMsINC code: MMs02082006
Type: Neutral
Formula: C7H9N7O2
SMILES:   O(C(=O)NNc1ncnc2n(nnc12)C)C
InChI:   InChI=1/C7H9N7O2/c1-14-6-4(10-13-14)5(8-3-9-6)11-12-7(15)16-2/h3H,1-2H3,(H,12,15)(H,8,9,11)

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Potential Energy
Epot(MMFF94)=47.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.196 g/mol  logS: -1.00549  SlogP: -0.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989605  Sterimol/B1: 2.37533  Sterimol/B2: 2.51303  Sterimol/B3: 3.10452
  Sterimol/B4: 5.7466  Sterimol/L: 13.9203 
 
 Surface and Volume Properties
  Accessible surface: 425.918  Positive charged surface: 316.823  Negative charged surface: 109.096  Volume: 186.375
  Hydrophobic surface: 211.372  Hydrophilic surface: 214.546
 
 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.