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PUBCHEM-ZINC04823729

 MMsINC code: MMs03175546
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N
InChI:   InChI=1/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(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)=68.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -1.2853  SlogP: -2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112011  Sterimol/B1: 2.4822  Sterimol/B2: 2.95472  Sterimol/B3: 4.43446
  Sterimol/B4: 6.10145  Sterimol/L: 13.7673 
 
 Surface and Volume Properties
  Accessible surface: 466.225  Positive charged surface: 353.513  Negative charged surface: 112.712  Volume: 234.75
  Hydrophobic surface: 115.484  Hydrophilic surface: 350.741
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03175547
PUBCHEM-ZINC04823729