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NCID-ZINC05459706

 MMsINC code: MMs02463598
Type: Neutral
Formula: C10H12FN5O4
SMILES:   Fc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12FN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.235 g/mol  logS: -1.8594  SlogP: -1.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136058  Sterimol/B1: 2.57867  Sterimol/B2: 2.58405  Sterimol/B3: 4.71
  Sterimol/B4: 6.13943  Sterimol/L: 12.5558 
 
 Surface and Volume Properties
  Accessible surface: 452.716  Positive charged surface: 321.728  Negative charged surface: 130.988  Volume: 225.375
  Hydrophobic surface: 145.828  Hydrophilic surface: 306.888
 
 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


MMs02463599
NCID-ZINC05459706