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PUBCHEM-ZINC03782812

 MMsINC code: MMs03075968
Type: Neutral
Formula: C11H12FN5O2
SMILES:   FCC1=CC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.248 g/mol  logS: -1.98095  SlogP: -0.3236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115388  Sterimol/B1: 2.17877  Sterimol/B2: 2.71951  Sterimol/B3: 4.7748
  Sterimol/B4: 5.37567  Sterimol/L: 13.5775 
 
 Surface and Volume Properties
  Accessible surface: 457.893  Positive charged surface: 333.457  Negative charged surface: 124.436  Volume: 225.25
  Hydrophobic surface: 153.225  Hydrophilic surface: 304.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.