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ASINEX-ZINC01708098

 MMsINC code: MMs00255851
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1NC(=O)NC=C1NCCCC
InChI:   InChI=1/C8H13N3O2/c1-2-3-4-9-6-5-10-8(13)11-7(6)12/h5,9H,2-4H2,1H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=9.52968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.28974  SlogP: 0.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235661  Sterimol/B1: 2.37588  Sterimol/B2: 2.37641  Sterimol/B3: 3.6908
  Sterimol/B4: 3.75015  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 391.217  Positive charged surface: 272.024  Negative charged surface: 119.193  Volume: 174.25
  Hydrophobic surface: 201.979  Hydrophilic surface: 189.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.