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PUBCHEM-ZINC03609266

 MMsINC code: MMs03021290
Type: Neutral
Formula: C13H13F2N6O4P
SMILES:   P(OC(Cn1ncnc1)(Cn1ncnc1)c1ccc(F)cc1F)(O)(O)=O
InChI:   InChI=1/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

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Potential Energy
Epot(MMFF94)=-7.98691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.255 g/mol  logS: -2.10714  SlogP: 0.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433063  Sterimol/B1: 3.80408  Sterimol/B2: 4.14813  Sterimol/B3: 6.04333
  Sterimol/B4: 6.35527  Sterimol/L: 13.1042 
 
 Surface and Volume Properties
  Accessible surface: 523.137  Positive charged surface: 328.383  Negative charged surface: 194.753  Volume: 296.25
  Hydrophobic surface: 305.556  Hydrophilic surface: 217.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03021291
PUBCHEM-ZINC03609266