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CHEMBLOCK-ZINC02186603

 MMsINC code: MMs00529908
Type: Neutral
Formula: C8H9N3O3
SMILES:   O=C1NC(=O)NC(=C1)C(=O)NCC=C
InChI:   InChI=1/C8H9N3O3/c1-2-3-9-7(13)5-4-6(12)11-8(14)10-5/h2,4H,1,3H2,(H,9,13)(H2,10,11,12,14)

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Potential Energy
Epot(MMFF94)=-21.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -1.38065  SlogP: -0.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255411  Sterimol/B1: 2.25671  Sterimol/B2: 3.16549  Sterimol/B3: 3.935
  Sterimol/B4: 4.41818  Sterimol/L: 13.1116 
 
 Surface and Volume Properties
  Accessible surface: 388.583  Positive charged surface: 214.686  Negative charged surface: 173.896  Volume: 171.875
  Hydrophobic surface: 130.373  Hydrophilic surface: 258.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.