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PUBCHEM-ZINC02576764

 MMsINC code: MMs02903669
Type: Neutral
Formula: C8H13N3O4
SMILES:   O=C1NC(=O)NC=C1NCC(OC)OC
InChI:   InChI=1/C8H13N3O4/c1-14-6(15-2)4-9-5-3-10-8(13)11-7(5)12/h3,6,9H,4H2,1-2H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=46.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -0.41155  SlogP: -1.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947804  Sterimol/B1: 2.46089  Sterimol/B2: 3.56739  Sterimol/B3: 4.04823
  Sterimol/B4: 5.52093  Sterimol/L: 13.0999 
 
 Surface and Volume Properties
  Accessible surface: 415.056  Positive charged surface: 317.216  Negative charged surface: 97.8402  Volume: 190.625
  Hydrophobic surface: 238.345  Hydrophilic surface: 176.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.