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PUBCHEM-ZINC04774282

 MMsINC code: MMs03169242
Type: Neutral
Formula: C12H17N7O4
SMILES:   O1C(CNC(=O)NC)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N7O4/c1-14-12(22)15-2-5-7(20)8(21)11(23-5)19-4-18-6-9(13)16-3-17-10(6)19/h3-5,7-8,11,20-21H,2H2,1H3,(H2,13,16,17)(H2,14,15,22)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.313 g/mol  logS: -1.17901  SlogP: -1.9478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705718  Sterimol/B1: 2.41922  Sterimol/B2: 3.30005  Sterimol/B3: 3.71743
  Sterimol/B4: 6.79414  Sterimol/L: 16.8256 
 
 Surface and Volume Properties
  Accessible surface: 550.128  Positive charged surface: 455.438  Negative charged surface: 94.6902  Volume: 279.875
  Hydrophobic surface: 246.254  Hydrophilic surface: 303.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03169243
PUBCHEM-ZINC04774282