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PUBCHEM-ZINC00481095

 MMsINC code: MMs02689968
Type: Neutral
Formula: C8H9N3O3
SMILES:   O=C1NC(=O)N(C=C1C#N)CC(O)C
InChI:   InChI=1/C8H9N3O3/c1-5(12)3-11-4-6(2-9)7(13)10-8(11)14/h4-5,12H,3H2,1H3,(H,10,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=0.358544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -0.81869  SlogP: -0.673516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736965  Sterimol/B1: 2.81103  Sterimol/B2: 3.02787  Sterimol/B3: 4.04652
  Sterimol/B4: 4.63566  Sterimol/L: 11.4559 
 
 Surface and Volume Properties
  Accessible surface: 368.967  Positive charged surface: 216.155  Negative charged surface: 152.811  Volume: 170.125
  Hydrophobic surface: 127.781  Hydrophilic surface: 241.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.