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PUBCHEM-ZINC03871075

 MMsINC code: MMs03080178
Type: Neutral
Formula: C8H9N5O3
SMILES:   O1CC2N(C3=C(NC(=NC3=O)N)NC2)C1=O
InChI:   InChI=1/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=38.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.24214  SlogP: -1.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383793  Sterimol/B1: 2.38128  Sterimol/B2: 2.55452  Sterimol/B3: 3.33394
  Sterimol/B4: 6.25265  Sterimol/L: 11.8716 
 
 Surface and Volume Properties
  Accessible surface: 370.533  Positive charged surface: 277.47  Negative charged surface: 93.0634  Volume: 177.875
  Hydrophobic surface: 110.935  Hydrophilic surface: 259.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.