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IFLAB-ZINC04338553

 MMsINC code: MMs02043467
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(\N=C\N(C)C)c2nc1
InChI:   InChI=1/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/b17-5+/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.32895  SlogP: -1.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351662  Sterimol/B1: 2.60105  Sterimol/B2: 3.17894  Sterimol/B3: 3.42834
  Sterimol/B4: 7.35934  Sterimol/L: 16.4931 
 
 Surface and Volume Properties
  Accessible surface: 557.391  Positive charged surface: 466.505  Negative charged surface: 90.8856  Volume: 283.375
  Hydrophobic surface: 309.537  Hydrophilic surface: 247.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02043468
IFLAB-ZINC04338553