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KEYORGANICS-ZINC01397124

 MMsINC code: MMs02103897
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=C1NC(=O)N(C=C1C#N)CCO
InChI:   InChI=1/C7H7N3O3/c8-3-5-4-10(1-2-11)7(13)9-6(5)12/h4,11H,1-2H2,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=0.275988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -0.49148  SlogP: -1.06202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130271  Sterimol/B1: 2.71715  Sterimol/B2: 3.30416  Sterimol/B3: 3.43714
  Sterimol/B4: 4.96117  Sterimol/L: 10.6636 
 
 Surface and Volume Properties
  Accessible surface: 351.571  Positive charged surface: 222.15  Negative charged surface: 129.421  Volume: 154.125
  Hydrophobic surface: 118.525  Hydrophilic surface: 233.046
 
 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.