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PUBCHEM-ZINC05932818

 MMsINC code: MMs03450762
Type: Neutral
Formula: C14H16N5O5P
SMILES:   P(OCC1OC(n2c3c(nc2)cc2c(ncnc2N)c3)CC1)(O)(O)=O
InChI:   InChI=1/C14H16N5O5P/c15-14-9-3-11-12(4-10(9)16-6-17-14)19(7-18-11)13-2-1-8(24-13)5-23-25(20,21)22/h3-4,6-8,13H,1-2,5H2,(H2,15,16,17)(H2,20,21,22)/t8-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=-22.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.286 g/mol  logS: -2.64106  SlogP: 0.3739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503543  Sterimol/B1: 2.69616  Sterimol/B2: 3.30143  Sterimol/B3: 4.39
  Sterimol/B4: 5.67699  Sterimol/L: 18.0219 
 
 Surface and Volume Properties
  Accessible surface: 584.292  Positive charged surface: 378.513  Negative charged surface: 200.243  Volume: 301.25
  Hydrophobic surface: 251.87  Hydrophilic surface: 332.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03450763
PUBCHEM-ZINC05932818