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LOPAC-ZINC04475164

 MMsINC code: MMs02126314
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(C(=O)NCC)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.665  SlogP: -1.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376986  Sterimol/B1: 3.08481  Sterimol/B2: 3.45905  Sterimol/B3: 3.59205
  Sterimol/B4: 4.67427  Sterimol/L: 17.3128 
 
 Surface and Volume Properties
  Accessible surface: 522.885  Positive charged surface: 393.721  Negative charged surface: 129.164  Volume: 265.625
  Hydrophobic surface: 219.632  Hydrophilic surface: 303.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02126315
LOPAC-ZINC04475164