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PUBCHEM-ZINC05114196

 MMsINC code: MMs03202297
Type: Neutral
Formula: C8H12N4O3
SMILES:   O(Cc1ncc(n1C)NC(=O)C)C(=O)N
InChI:   InChI=1/C8H12N4O3/c1-5(13)11-6-3-10-7(12(6)2)4-15-8(9)14/h3H,4H2,1-2H3,(H2,9,14)(H,11,13)

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Potential Energy
Epot(MMFF94)=12.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.56458  SlogP: 0.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681868  Sterimol/B1: 3.01595  Sterimol/B2: 3.57311  Sterimol/B3: 3.59539
  Sterimol/B4: 4.07306  Sterimol/L: 14.5584 
 
 Surface and Volume Properties
  Accessible surface: 426.28  Positive charged surface: 304.871  Negative charged surface: 121.409  Volume: 189.5
  Hydrophobic surface: 231.254  Hydrophilic surface: 195.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.