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PUBCHEM-ZINC00138737

 MMsINC code: MMs02635251
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)NC=C1NC(=O)C(C)(C)C
InChI:   InChI=1/C9H13N3O3/c1-9(2,3)7(14)11-5-4-10-8(15)12-6(5)13/h4H,1-3H3,(H,11,14)(H2,10,12,13,15)

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Potential Energy
Epot(MMFF94)=31.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.26384  SlogP: -0.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104264  Sterimol/B1: 2.46816  Sterimol/B2: 3.005  Sterimol/B3: 4.54902
  Sterimol/B4: 4.68491  Sterimol/L: 12.6955 
 
 Surface and Volume Properties
  Accessible surface: 406.22  Positive charged surface: 248.377  Negative charged surface: 157.843  Volume: 191.5
  Hydrophobic surface: 177.197  Hydrophilic surface: 229.023
 
 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.