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PUBCHEM-ZINC06524869

 MMsINC code: MMs03782915
Type: Neutral
Formula: C8H12N3O6P
SMILES:   P(O)(O)(=O)CC1OC(N2C=CC(=NC2=O)N)CO1
InChI:   InChI=1/C8H12N3O6P/c9-5-1-2-11(8(12)10-5)6-3-16-7(17-6)4-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-35.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.173 g/mol  logS: -0.03388  SlogP: -1.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977465  Sterimol/B1: 2.65945  Sterimol/B2: 3.22321  Sterimol/B3: 4.23467
  Sterimol/B4: 4.75437  Sterimol/L: 14.4142 
 
 Surface and Volume Properties
  Accessible surface: 439.207  Positive charged surface: 277.604  Negative charged surface: 161.603  Volume: 214.375
  Hydrophobic surface: 178.195  Hydrophilic surface: 261.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.