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PUBCHEM-ZINC00016564

 MMsINC code: MMs02626651
Type: Neutral
Formula: C14H14F2N6O
SMILES:   Fc1cc(F)ccc1C(O)(C(n1nncc1)C)Cn1ncnc1
InChI:   InChI=1/C14H14F2N6O/c1-10(22-5-4-18-20-22)14(23,7-21-9-17-8-19-21)12-3-2-11(15)6-13(12)16/h2-6,8-10,23H,7H2,1H3/t10-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.303 g/mol  logS: -2.00457  SlogP: 1.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242679  Sterimol/B1: 2.13307  Sterimol/B2: 3.36612  Sterimol/B3: 4.09514
  Sterimol/B4: 7.56319  Sterimol/L: 13.1404 
 
 Surface and Volume Properties
  Accessible surface: 489.395  Positive charged surface: 292.892  Negative charged surface: 196.503  Volume: 273.5
  Hydrophobic surface: 338.87  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.