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PUBCHEM-ZINC05941096

 MMsINC code: MMs03454219
Type: Neutral
Formula: C12H16FN5O2
SMILES:   FC1C(CO)C(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C12H16FN5O2/c13-9-7(3-20)6(2-19)1-8(9)18-5-17-10-11(14)15-4-16-12(10)18/h4-9,19-20H,1-3H2,(H2,14,15,16)/t6-,7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.291 g/mol  logS: -1.81997  SlogP: 0.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129654  Sterimol/B1: 2.47406  Sterimol/B2: 4.24483  Sterimol/B3: 5.22017
  Sterimol/B4: 5.41758  Sterimol/L: 13.7121 
 
 Surface and Volume Properties
  Accessible surface: 478.86  Positive charged surface: 375.054  Negative charged surface: 103.806  Volume: 247.625
  Hydrophobic surface: 205.676  Hydrophilic surface: 273.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.