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PUBCHEM-ZINC06599517

 MMsINC code: MMs03814887
Type: Neutral
Formula: C9H12N4O4
SMILES:   OC1C(O)C(N2C=NC(=NC2=O)N)C=C1CO
InChI:   InChI=1/C9H12N4O4/c10-8-11-3-13(9(17)12-8)5-1-4(2-14)6(15)7(5)16/h1,3,5-7,14-16H,2H2,(H2,10,12,17)/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-12.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -0.7262  SlogP: -2.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186932  Sterimol/B1: 3.371  Sterimol/B2: 3.46226  Sterimol/B3: 4.11901
  Sterimol/B4: 5.1458  Sterimol/L: 12.3505 
 
 Surface and Volume Properties
  Accessible surface: 413.048  Positive charged surface: 291.487  Negative charged surface: 121.56  Volume: 200.625
  Hydrophobic surface: 89.8444  Hydrophilic surface: 323.2036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.