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PUBCHEM-ZINC06426073

 MMsINC code: MMs03725610
Type: Neutral
Formula: C12H17FN4O3
SMILES:   FC1CC(OC1CO)N1C=CC(=NC1=O)\N=C\N(C)C
InChI:   InChI=1/C12H17FN4O3/c1-16(2)7-14-10-3-4-17(12(19)15-10)11-5-8(13)9(6-18)20-11/h3-4,7-9,11,18H,5-6H2,1-2H3/b14-7+/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.291 g/mol  logS: -1.16933  SlogP: 0.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485349  Sterimol/B1: 3.22961  Sterimol/B2: 3.64978  Sterimol/B3: 3.90035
  Sterimol/B4: 4.95358  Sterimol/L: 15.4369 
 
 Surface and Volume Properties
  Accessible surface: 515.975  Positive charged surface: 389.889  Negative charged surface: 126.086  Volume: 255
  Hydrophobic surface: 352.484  Hydrophilic surface: 163.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.