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NCID-ZINC01649383

 MMsINC code: MMs02289396
Type: Neutral
Formula: C7H14N5O5P
SMILES:   P(O)(O)(=O)COCCNC=1NC(=NC(=O)C=1N)N
InChI:   InChI=1/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.193 g/mol  logS: 0.32896  SlogP: -3.7701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383498  Sterimol/B1: 2.57531  Sterimol/B2: 3.2103  Sterimol/B3: 3.57185
  Sterimol/B4: 6.28393  Sterimol/L: 14.7467 
 
 Surface and Volume Properties
  Accessible surface: 469.52  Positive charged surface: 322.841  Negative charged surface: 146.679  Volume: 221
  Hydrophobic surface: 115.587  Hydrophilic surface: 353.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.