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PUBCHEM-ZINC00481096

 MMsINC code: MMs02689969
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-/m1/s1

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Potential Energy
Epot(MMFF94)=0.787503 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: 0.0736028  Sterimol/B1: 2.78081  Sterimol/B2: 3.07429  Sterimol/B3: 4.35345
  Sterimol/B4: 4.64368  Sterimol/L: 11.357 
 
 Surface and Volume Properties
  Accessible surface: 373.088  Positive charged surface: 215.844  Negative charged surface: 157.244  Volume: 170.75
  Hydrophobic surface: 122.991  Hydrophilic surface: 250.097
 
 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.