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NCID-ZINC05807787

 MMsINC code: MMs02498056
Type: Neutral
Formula: C12H16FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(NCC)c2nc1)CO
InChI:   InChI=1/C12H16FN5O2/c1-2-14-10-9-11(16-5-15-10)18(6-17-9)12-8(13)3-7(4-19)20-12/h5-8,12,19H,2-4H2,1H3,(H,14,15,16)/t7-,8+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.291 g/mol  logS: -2.29601  SlogP: 1.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390257  Sterimol/B1: 2.60752  Sterimol/B2: 3.0473  Sterimol/B3: 3.41633
  Sterimol/B4: 6.11674  Sterimol/L: 16.4311 
 
 Surface and Volume Properties
  Accessible surface: 510.202  Positive charged surface: 395.907  Negative charged surface: 114.294  Volume: 249.5
  Hydrophobic surface: 291.284  Hydrophilic surface: 218.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.