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PUBCHEM-ZINC05647670

 MMsINC code: MMs03334482
Type: Neutral
Formula: C10H13FN6O2
SMILES:   FC1CC(OC1n1c2nc(nc(N)c2nc1)N)CO
InChI:   InChI=1/C10H13FN6O2/c11-5-1-4(2-18)19-9(5)17-3-14-6-7(12)15-10(13)16-8(6)17/h3-5,9,18H,1-2H2,(H4,12,13,15,16)/t4-,5+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.252 g/mol  logS: -2.21584  SlogP: 0.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583916  Sterimol/B1: 2.52634  Sterimol/B2: 3.2503  Sterimol/B3: 3.43528
  Sterimol/B4: 6.33919  Sterimol/L: 13.7388 
 
 Surface and Volume Properties
  Accessible surface: 469.91  Positive charged surface: 354.539  Negative charged surface: 115.371  Volume: 225.5
  Hydrophobic surface: 173.049  Hydrophilic surface: 296.861
 
 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.