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CHEMBLOCK-ZINC04353414

 MMsINC code: MMs00548601
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5813 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: 0.0585533  Sterimol/B1: 2.87689  Sterimol/B2: 2.95755  Sterimol/B3: 3.62869
  Sterimol/B4: 6.3179  Sterimol/L: 13.0958 
 
 Surface and Volume Properties
  Accessible surface: 469.512  Positive charged surface: 357.253  Negative charged surface: 112.259  Volume: 233.25
  Hydrophobic surface: 121.876  Hydrophilic surface: 347.636
 
 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


MMs00548602
CHEMBLOCK-ZINC04353414