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PUBCHEM-ZINC04824488

 MMsINC code: MMs03175769
Type: Neutral
Formula: C10H15N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NN
InChI:   InChI=1/C10H15N7O4/c11-7-4-8(14-2-13-7)17(10(15-4)16-12)9-6(20)5(19)3(1-18)21-9/h2-3,5-6,9,18-20H,1,12H2,(H,15,16)(H2,11,13,14)/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.275 g/mol  logS: -1.26523  SlogP: -2.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162979  Sterimol/B1: 2.56284  Sterimol/B2: 3.23585  Sterimol/B3: 4.16591
  Sterimol/B4: 8.52651  Sterimol/L: 12.5251 
 
 Surface and Volume Properties
  Accessible surface: 486.601  Positive charged surface: 380.097  Negative charged surface: 106.504  Volume: 246.25
  Hydrophobic surface: 112.306  Hydrophilic surface: 374.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03175770
PUBCHEM-ZINC04824488