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PUBCHEM-ZINC05932709

 MMsINC code: MMs03450629
Type: Neutral
Formula: C12H14N8O2
SMILES:   OC(=O)C(NCc1[nH]c2ncnc(N)c2n1)Cc1[nH]cnc1
InChI:   InChI=1/C12H14N8O2/c13-10-9-11(18-5-17-10)20-8(19-9)3-15-7(12(21)22)1-6-2-14-4-16-6/h2,4-5,7,15H,1,3H2,(H,14,16)(H,21,22)(H3,13,17,18,19,20)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.298 g/mol  logS: -1.65875  SlogP: -0.28993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580795  Sterimol/B1: 2.65927  Sterimol/B2: 3.67072  Sterimol/B3: 3.89366
  Sterimol/B4: 7.15222  Sterimol/L: 13.8135 
 
 Surface and Volume Properties
  Accessible surface: 525.663  Positive charged surface: 406.856  Negative charged surface: 118.807  Volume: 260.125
  Hydrophobic surface: 208.761  Hydrophilic surface: 316.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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.