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PUBCHEM-ZINC02159880

 MMsINC code: MMs02877739
Type: Neutral
Formula: C13H15N3O2
SMILES:   O=C(NCC=C)c1cc(cnc1)C(=O)NCC=C
InChI:   InChI=1/C13H15N3O2/c1-3-5-15-12(17)10-7-11(9-14-8-10)13(18)16-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=31.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.41146  SlogP: 0.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156571  Sterimol/B1: 2.25516  Sterimol/B2: 3.26997  Sterimol/B3: 3.64715
  Sterimol/B4: 3.92393  Sterimol/L: 18.6135 
 
 Surface and Volume Properties
  Accessible surface: 511.292  Positive charged surface: 324.356  Negative charged surface: 186.936  Volume: 246.25
  Hydrophobic surface: 286.707  Hydrophilic surface: 224.585
 
 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.