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PUBCHEM-ZINC00874388

 MMsINC code: MMs02740483
Type: Neutral
Formula: C8H11N3O3
SMILES:   OC(=O)CCC(=O)Nc1n(cnc1)C
InChI:   InChI=1/C8H11N3O3/c1-11-5-9-4-6(11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=20.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -0.15614  SlogP: 0.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017845  Sterimol/B1: 2.06701  Sterimol/B2: 2.37681  Sterimol/B3: 2.513
  Sterimol/B4: 5.45435  Sterimol/L: 14.0994 
 
 Surface and Volume Properties
  Accessible surface: 400.444  Positive charged surface: 298.862  Negative charged surface: 101.581  Volume: 177.125
  Hydrophobic surface: 245.47  Hydrophilic surface: 154.974
 
 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


MMs02740484
PUBCHEM-ZINC00874388