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NCID-ZINC05847764

 MMsINC code: MMs02507093
Type: Neutral
Formula: C13H16FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(NC3CC3)c2nc1)CO
InChI:   InChI=1/C13H16FN5O2/c14-9-3-8(4-20)21-13(9)19-6-17-10-11(18-7-1-2-7)15-5-16-12(10)19/h5-9,13,20H,1-4H2,(H,15,16,18)/t8-,9+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.302 g/mol  logS: -2.52118  SlogP: 1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042516  Sterimol/B1: 2.097  Sterimol/B2: 2.5061  Sterimol/B3: 4.19226
  Sterimol/B4: 6.44312  Sterimol/L: 16.1837 
 
 Surface and Volume Properties
  Accessible surface: 526.226  Positive charged surface: 395.115  Negative charged surface: 131.111  Volume: 264.125
  Hydrophobic surface: 296.372  Hydrophilic surface: 229.854
 
 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.