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CHEMBLOCK-ZINC01431737

 MMsINC code: MMs00524087
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(=O)NC=C1NC(CO)(C)C
InChI:   InChI=1/C8H13N3O3/c1-8(2,4-12)11-5-3-9-7(14)10-6(5)13/h3,11-12H,4H2,1-2H3,(H2,9,10,13,14)

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Potential Energy
Epot(MMFF94)=71.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.69742  SlogP: -0.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119631  Sterimol/B1: 2.39834  Sterimol/B2: 2.62483  Sterimol/B3: 4.83517
  Sterimol/B4: 5.2604  Sterimol/L: 12.4921 
 
 Surface and Volume Properties
  Accessible surface: 375.909  Positive charged surface: 248.637  Negative charged surface: 127.272  Volume: 175.75
  Hydrophobic surface: 126.969  Hydrophilic surface: 248.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.