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PUBCHEM-ZINC06524851

 MMsINC code: MMs03782898
Type: Neutral
Formula: C8H12N3O5P
SMILES:   P(O)(O)(=O)C1OCC(N2C=CC(=NC2=O)N)C1
InChI:   InChI=1/C8H12N3O5P/c9-6-1-2-11(8(12)10-6)5-3-7(16-4-5)17(13,14)15/h1-2,5,7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-6.67929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.174 g/mol  logS: -0.21228  SlogP: -1.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103169  Sterimol/B1: 3.32627  Sterimol/B2: 3.52141  Sterimol/B3: 3.97691
  Sterimol/B4: 4.47111  Sterimol/L: 12.7729 
 
 Surface and Volume Properties
  Accessible surface: 417.619  Positive charged surface: 264.621  Negative charged surface: 152.998  Volume: 205.875
  Hydrophobic surface: 179.305  Hydrophilic surface: 238.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.