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PUBCHEM-ZINC04830892

 MMsINC code: MMs03176846
Type: Neutral
Formula: C11H16N6O3
SMILES:   O1C(CO)C(NC)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H16N6O3/c1-13-6-5(2-18)20-11(8(6)19)17-4-16-7-9(12)14-3-15-10(7)17/h3-6,8,11,13,18-19H,2H2,1H3,(H2,12,14,15)/t5-,6+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.288 g/mol  logS: -0.93216  SlogP: -1.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134301  Sterimol/B1: 2.16259  Sterimol/B2: 2.50273  Sterimol/B3: 5.05975
  Sterimol/B4: 6.98165  Sterimol/L: 13.6845 
 
 Surface and Volume Properties
  Accessible surface: 485.214  Positive charged surface: 404.766  Negative charged surface: 80.448  Volume: 246.75
  Hydrophobic surface: 234.61  Hydrophilic surface: 250.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.