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PUBCHEM-ZINC05955105

 MMsINC code: MMs03458892
Type: Neutral
Formula: C12H13N8O2-
SMILES:   OC(=O)C([N-]Cc1[nH]c2ncnc(N)c2n1)Cc1[nH]cnc1
InChI:   InChI=1/C12H13N8O2/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/h2,4-5,7H,1,3H2,(H,14,16)(H,21,22)(H3,13,17,18,19,20)/q-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.29 g/mol  logS: -1.68314  SlogP: 0.49417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885943  Sterimol/B1: 2.21853  Sterimol/B2: 3.36712  Sterimol/B3: 4.79803
  Sterimol/B4: 7.40449  Sterimol/L: 13.8823 
 
 Surface and Volume Properties
  Accessible surface: 532.862  Positive charged surface: 413.41  Negative charged surface: 119.452  Volume: 260.125
  Hydrophobic surface: 215.213  Hydrophilic surface: 317.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 1  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.