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PUBCHEM-ZINC05478873

MMsINC code: MMs03280921

Type: Neutral
Formula: C8H14N3O6P
SMILES:   P1(=O)(NC(=O)N(C=C1)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C8H14N3O6P/c9-18(16)2-1-11(8(15)10-18)7-6(14)5(13)4(3-12)17-7/h1-2,4-7,12-14H,3H2,(H3,9,10,15,16)/t4-,5+,6+,7+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.189 g/mol  logS: 1.03935  SlogP: -2.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121197  Sterimol/B1: 2.76859  Sterimol/B2: 3.50698  Sterimol/B3: 4.16221
  Sterimol/B4: 5.64283  Sterimol/L: 11.6764 
 
 Surface and Volume Properties
  Accessible surface: 440.484  Positive charged surface: 285.135  Negative charged surface: 155.349  Volume: 214.75
  Hydrophobic surface: 121.433  Hydrophilic surface: 319.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.