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PUBCHEM-ZINC05594670

 MMsINC code: MMs03317833
Type: Neutral
Formula: C11H16N6O2
SMILES:   OC1C(N)C(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H16N6O2/c12-7-5(2-18)1-6(9(7)19)17-4-16-8-10(13)14-3-15-11(8)17/h3-7,9,18-19H,1-2,12H2,(H2,13,14,15)/t5-,6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.289 g/mol  logS: -1.11131  SlogP: -1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137188  Sterimol/B1: 2.26975  Sterimol/B2: 2.75718  Sterimol/B3: 4.76548
  Sterimol/B4: 5.62475  Sterimol/L: 13.8323 
 
 Surface and Volume Properties
  Accessible surface: 461.689  Positive charged surface: 376.226  Negative charged surface: 85.4631  Volume: 236.5
  Hydrophobic surface: 188.066  Hydrophilic surface: 273.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03317834
PUBCHEM-ZINC05594670