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PUBCHEM-ZINC00481100

 MMsINC code: MMs02689971
Type: Neutral
Formula: C9H11N3O3
SMILES:   O=C1NC(=O)N(C=C1C#N)C(CO)(C)C
InChI:   InChI=1/C9H11N3O3/c1-9(2,5-13)12-4-6(3-10)7(14)11-8(12)15/h4,13H,5H2,1-2H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=31.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.1459  SlogP: -0.283416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156731  Sterimol/B1: 2.3733  Sterimol/B2: 3.37772  Sterimol/B3: 4.87542
  Sterimol/B4: 5.64479  Sterimol/L: 10.7446 
 
 Surface and Volume Properties
  Accessible surface: 389.449  Positive charged surface: 232.825  Negative charged surface: 156.624  Volume: 187.625
  Hydrophobic surface: 128.581  Hydrophilic surface: 260.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.