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PUBCHEM-ZINC06487336

 MMsINC code: MMs03762175
Type: Neutral
Formula: C11H18N5O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2ncnc(N(C)C)c2nc1)C
InChI:   InChI=1/C11H18N5O4P/c1-8(20-7-21(17,18)19)4-16-6-14-9-10(15(2)3)12-5-13-11(9)16/h5-6,8H,4,7H2,1-3H3,(H2,17,18,19)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.27 g/mol  logS: -1.11045  SlogP: -0.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171635  Sterimol/B1: 2.74983  Sterimol/B2: 4.28675  Sterimol/B3: 4.69854
  Sterimol/B4: 6.91731  Sterimol/L: 13.5317 
 
 Surface and Volume Properties
  Accessible surface: 506.894  Positive charged surface: 413.523  Negative charged surface: 93.3715  Volume: 274.25
  Hydrophobic surface: 325.816  Hydrophilic surface: 181.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.