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NCID-ZINC06009833

 MMsINC code: MMs02516552
Type: Neutral
Formula: C10H16N3O4P
SMILES:   P(OCC)(OCC)(=O)\C=C/N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H16N3O4P/c1-3-16-18(15,17-4-2)8-7-13-6-5-9(11)12-10(13)14/h5-8H,3-4H2,1-2H3,(H2,11,12,14)/b8-7-

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Potential Energy
Epot(MMFF94)=54.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.229 g/mol  logS: -1.2224  SlogP: 0.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183709  Sterimol/B1: 3.25208  Sterimol/B2: 3.85557  Sterimol/B3: 5.02603
  Sterimol/B4: 6.13527  Sterimol/L: 12.3269 
 
 Surface and Volume Properties
  Accessible surface: 455.205  Positive charged surface: 295.404  Negative charged surface: 159.802  Volume: 240.375
  Hydrophobic surface: 257.327  Hydrophilic surface: 197.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.