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PUBCHEM-ZINC05795295

 MMsINC code: MMs03389639
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=C/C(=C/NC(=O)NCC)/C#N
InChI:   InChI=1/C7H9N3O2/c1-2-9-7(12)10-4-6(3-8)5-11/h4-5H,2H2,1H3,(H2,9,10,12)/b6-4+

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Potential Energy
Epot(MMFF94)=-2.91473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.62362  SlogP: -0.088116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152756  Sterimol/B1: 2.37497  Sterimol/B2: 2.37544  Sterimol/B3: 3.89857
  Sterimol/B4: 4.25869  Sterimol/L: 13.5951 
 
 Surface and Volume Properties
  Accessible surface: 375.132  Positive charged surface: 227.745  Negative charged surface: 147.387  Volume: 160.625
  Hydrophobic surface: 153.436  Hydrophilic surface: 221.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.